Molecule card · MolClass #11992

3187376

3187376: 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: 11992
InChIKey: LZQKBOXXAICIIM-SHUZPENHSA-N
Canonical SMILES: OCCCOc1ccc(cc1)C5=NC3(Cc4ccccc4(CN(CCS(=O)(=O)c2ccccc2)C3(=O)))C(O5)c6ccccc6
Standard InChI: InChI=1S/C35H34N2O6S/c38-21-9-22-42-30-18-16-27(17-19-30)33-36-35(32(43-33)26-10-3-1-4-11-26)24-28-12-7-8-13-29(28)25-37(34(35)39)20-23-44(40,41)31-14-5-2-6-15-31/h1-8,10-19,32,38H,9,20-25H2/t32-,35-/m0/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C13[CH]N(Cc4ccccc4C3)CCSc5ccccc5)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 610.722 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.334; 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 · 3187376