Molecule card · MolClass #12244

3636312

3636312: 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: 12244
InChIKey: MONAWOUTAOBJSB-PDGFCRNHSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCCCOc1ccc(cc1)C4=NC5(Cc2ccccc2)(C(=O)N(Cc3ccccc3C5(O4))C(=O)c6ccccc6)
Standard InChI: InChI=1S/C41H42N4O8/c46-35(44-50)19-8-3-11-24-42-40(49)52-26-12-25-51-33-22-20-30(21-23-33)37-43-41(27-29-13-4-1-5-14-29)36(53-37)34-18-10-9-17-32(34)28-45(39(41)48)38(47)31-15-6-2-7-16-31/h1-2,4-7,9-10,13-18,20-23,36,50H,3,8,11-12,19,24-28H2,(H,42,49)(H,44,46)/t36-,41-/m1/s1
Stored Murcko scaffold: N1=C(OC2c3ccccc3CN([CH]c4ccccc4)[CH]C12Cc5ccccc5)c6ccccc6

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.

3186504#14056
3068616#14096

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 718.796 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.999; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3636312