Molecule card · MolClass #12307

3652212

3652212: 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: 12307
InChIKey: SKZGCKJSSZARKE-MSEJLTFDSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCc1ccc(cc1)COC2CC(C=C(O2)C(=O)N3CCN(CC3)Cc4ccccc4)C5CCCCC5
Standard InChI: InChI=1S/C38H52N4O7/c43-35(40-46)14-8-3-9-19-39-38(45)48-28-31-17-15-30(16-18-31)27-47-36-25-33(32-12-6-2-7-13-32)24-34(49-36)37(44)42-22-20-41(21-23-42)26-29-10-4-1-5-11-29/h1,4-5,10-11,15-18,24,32-33,36,46H,2-3,6-9,12-14,19-23,25-28H2,(H,39,45)(H,40,43)/t33-,36+/m0/s1
Stored Murcko scaffold: O1C([CH]N2CCN(Cc3ccccc3)CC2)=CC(CC1OCc4ccccc4)C5CCCCC5

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.

24825209#49069
24824842#49071

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 676.844 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.669; 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 · 3652212