Molecule card · MolClass #12241

3636300

3636300: 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: 12241
InChIKey: XPFNNYITOABZDN-VPHSWYRMSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCCCOc1ccc(cc1)C4=NC5(CCS(=O)(=O)c2ccccc2)(C(=O)N(Cc3ccccc3C5(O4))C(=O)c6ccccc6)
Standard InChI: InChI=1S/C42H44N4O10S/c47-36(45-51)19-8-3-11-25-43-41(50)55-27-12-26-54-33-22-20-30(21-23-33)38-44-42(24-28-57(52,53)34-16-6-2-7-17-34)37(56-38)35-18-10-9-15-32(35)29-46(40(42)49)39(48)31-13-4-1-5-14-31/h1-2,4-7,9-10,13-18,20-23,37,51H,3,8,11-12,19,24-29H2,(H,43,50)(H,45,47)/t37-,42-/m0/s1
Stored Murcko scaffold: N1=C(OC2c3ccccc3CN([CH]c4ccccc4)[CH]C12CCSc5ccccc5)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.

3636307#12242

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; 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: 198.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 796.887 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.934; 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 · 3636300