Molecule card · MolClass #12283

3652070

3652070: 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: 12283
InChIKey: AFIXPLHAJNPUOP-PPTMTGTBSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCc1ccc(cc1)COC2CC(C=C(O2)C(=O)N3CCCCCCC3)C4CCCCC4
Standard InChI: InChI=1S/C34H51N3O7/c38-31(36-41)14-8-5-9-19-35-34(40)43-25-27-17-15-26(16-18-27)24-42-32-23-29(28-12-6-4-7-13-28)22-30(44-32)33(39)37-20-10-2-1-3-11-21-37/h15-18,22,28-29,32,41H,1-14,19-21,23-25H2,(H,35,40)(H,36,38)/t29-,32+/m1/s1
Stored Murcko scaffold: O1C([CH]N2CCCCCCC2)=CC(CC1OCc3ccccc3)C4CCCCC4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 613.786 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.619; 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 · 3652070