Molecule card · MolClass #12233

3636251

3636251: 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: 12233
InChIKey: WOBGVRUZFOSTGS-HDIIBLALSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCCCOc1ccc(cc1)C5=NC6(CCS(=O)(=O)c2ccccc2)(C(=O)N(Cc3ccccc3)Cc4ccccc4C6(O5))
Standard InChI: InChI=1S/C42H46N4O9S/c47-37(45-50)19-8-3-11-25-43-41(49)54-27-12-26-53-34-22-20-32(21-23-34)39-44-42(24-28-56(51,52)35-16-6-2-7-17-35)38(55-39)36-18-10-9-15-33(36)30-46(40(42)48)29-31-13-4-1-5-14-31/h1-2,4-7,9-10,13-18,20-23,38,50H,3,8,11-12,19,24-30H2,(H,43,49)(H,45,47)/t38-,42-/m1/s1
Stored Murcko scaffold: N1=C(OC2c3ccccc3CN([CH]C12CCSc4ccccc4)Cc5ccccc5)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.

3186443#11995
3187382#13956

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 782.904 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.545; 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 · 3636251