Molecule card · MolClass #12367

3652587

3652587: 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: 12367
InChIKey: RQYKZXQVWFCOEC-IJBSNVCRSA-N
Canonical SMILES: CCN(CC)CCNc2ccc(COc1cccc(C=C(C)C=CC(=O)NO)c1)c4c2C(=O)c3ccccc3S4
Standard InChI: InChI=1S/C32H35N3O4S/c1-4-35(5-2)18-17-33-27-15-14-24(32-30(27)31(37)26-11-6-7-12-28(26)40-32)21-39-25-10-8-9-23(20-25)19-22(3)13-16-29(36)34-38/h6-16,19-20,33,38H,4-5,17-18,21H2,1-3H3,(H,34,36)/b16-13+,22-19+
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.

3652584#12366

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: 5.396; 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 · 3652587