Molecule card · MolClass #12366

3652584

3652584: 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: 12366
InChIKey: HBWFYTWVOJCMIS-IQQWBMOUSA-N
Canonical SMILES: CCN(CC)CCNc2ccc(COc1ccccc1(C=C(C)C=CC(=O)NO))c4c2C(=O)c3ccccc3S4
Standard InChI: InChI=1S/C32H35N3O4S/c1-4-35(5-2)19-18-33-26-16-15-24(32-30(26)31(37)25-11-7-9-13-28(25)40-32)21-39-27-12-8-6-10-23(27)20-22(3)14-17-29(36)34-38/h6-17,20,33,38H,4-5,18-19,21H2,1-3H3,(H,34,36)/b17-14+,22-20+
Stored Murcko scaffold: O(c1ccccc1)Cc2cccc3[CH]c4ccccc4Sc32

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.

3652587#12367

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 557.705 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.185; 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 · 3652584