Molecule card · MolClass #12017

2327

2327: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 12017
InChIKey: POKQZZZUBVLNLG-HSWKEQASSA-N
Canonical SMILES: CCC(C)C8NC1C=CC2C(CC(NC2(C1(O)))C(=O)OC(C)C(NCC(=O)c3csc(n3)C(NC(=O)c4csc(n4)C(=CC)NC(=O)C(NC(=O)c5csc(n5)C6(CCC(=NC6)c7nc(cs7)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)NC(=C)C(C)NC(=O)C(=C)NCC(C)NC8(=O))C(C)O)C(C)(O)C(C)O)c9nccs9)C(C)O
Standard InChI: InChI=1S/C74H91N19O16S5/c1-15-31(3)53-65(105)80-32(4)24-77-36(8)60(100)81-33(5)34(6)93-74(20-19-46(79-30-74)68-89-49(27-112-68)62(102)83-37(9)61(101)82-35(7)59(75)99)72-90-51(29-114-72)63(103)91-54(39(11)95)66(106)86-44(16-2)67-88-50(28-111-67)64(104)92-58(73(14,108)41(13)96)70-87-48(26-113-70)52(97)25-78-55(69-76-21-22-110-69)40(12)109-71(107)47-23-43(38(10)94)42-17-18-45(84-53)57(98)56(42)85-47/h16-18,21-23,26-29,31-33,38-41,45,53-55,57-58,77-78,84,93-96,98,108H,6-9,15,19-20,24-25,30H2,1-5,10-14H3,(H2,75,99)(H,80,105)(H,81,100)(H,82,101)(H,83,102)(H,86,106)(H,91,103)(H,92,104)/b44-16+
Stored Murcko scaffold: n1ccsc1C2=NCC3(N[CH]CN[CH][CH]NCCN[CH]CNC4C=Cc5ccc(nc5C4)[CH]OCC(NC[CH]c6nc(sc6)CN[CH]c7nc(sc7)[CH]N[CH]CN[CH]c8nc3sc8)c9nccs9)CC2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 29; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 17; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 670.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1662.965 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.22; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 2327