Molecule card · MolClass #12376

3652617

3652617: 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: 12376
InChIKey: FCKCPOJKMQYHAH-DHZHZOJOSA-N
Canonical SMILES: ONC(=O)C=Cc1ccc(cc1)C2OC(CC(O2)c3ccccc3)CSC4CCNCC4
Standard InChI: InChI=1S/C25H24N2O4S/c28-24(27-29)11-8-18-6-9-20(10-7-18)25-30-21(17-32-22-12-14-26-15-13-22)16-23(31-25)19-4-2-1-3-5-19/h1-15,21,23,25,29H,16-17H2,(H,27,28)/b11-8+
Stored Murcko scaffold: n1ccc(SCC2OC(OC(c3ccccc3)C2)c4ccccc4)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.

3215595#11794
3635109#12215
3635112#12216

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.31; 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 · 3652617