Molecule card · MolClass #11871

2027357

2027357: 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: 11871
InChIKey: BHUZLJOUHMBZQY-YXQOSMAKSA-N
Canonical SMILES: OCc1ccc(cc1)C5CC(CSc3nc(c2ccccc2)c(o3)c4ccccc4)OC(O5)c6ccc(cc6)NC(=O)CCCCCCC(=O)NO
Standard InChI: InChI=1S/C41H43N3O7S/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47)/t34-,35+,40+/m1/s1
Stored Murcko scaffold: n1c(oc(-c2ccccc2)c1-c3ccccc3)SCC4OC(OC(c5ccccc5)C4)c6ccccc6

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.

3562114#12099
3635080#12210
3652389#12332
3652552#12357
3652622#12378
3652634#12382

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 721.864 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.013; 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 · 2027357