Molecule card · MolClass #12360

3652563

3652563: 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: 12360
InChIKey: JKQNAPOYUXFUFZ-XNTDXEJSSA-N
Canonical SMILES: ONC(=O)C=Cc1ccc(cc1)CNc2ccc(cc2)C3OC(CC(O3)c4ccccc4)CSC5CCNCC5
Standard InChI: InChI=1S/C32H31N3O4S/c36-31(35-37)15-10-23-6-8-24(9-7-23)21-34-27-13-11-26(12-14-27)32-38-28(22-40-29-16-18-33-19-17-29)20-30(39-32)25-4-2-1-3-5-25/h1-19,28,30,32,34,37H,20-22H2,(H,35,36)/b15-10+
Stored Murcko scaffold: n1ccc(SCC2OC(OC(c3ccccc3)C2)c4ccc(cc4)NCc5ccccc5)cc1

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 553.674 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.154; 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 · 3652563