Molecule card · MolClass #12040

2141196

2141196: 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: 12040
InChIKey: QUFQQVZOEGMBEO-XROHWGENSA-N
Canonical SMILES: OCCOc1ccc(cc1)C7N8C(c2ccccc2)C(OC(=O)C8(C(C(=O)N3CCCCCCC3)C67(C(=O)Nc5ccc(C#CC4(O)(CCCCCC4))cc56)))c9ccccc9
Standard InChI: InChI=1S/C51H55N3O7/c55-32-33-60-39-23-21-38(22-24-39)46-51(40-34-35(20-25-41(40)52-49(51)58)26-29-50(59)27-12-2-3-13-28-50)42(47(56)53-30-14-4-1-5-15-31-53)44-48(57)61-45(37-18-10-7-11-19-37)43(54(44)46)36-16-8-6-9-17-36/h6-11,16-25,34,42-46,55,59H,1-5,12-15,27-28,30-33H2,(H,52,58)/t42-,43-,44-,45+,46+,51-/m1/s1
Stored Murcko scaffold: C(#CC1CCCCCC1)c2ccc3N[CH]C4(c3c2)C([CH]N5CCCCCCC5)C6[CH]OC(c7ccccc7)C(c8ccccc8)N6C4c9ccccc9

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.

2141548#14159

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 822 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.665; 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 · 2141196