Molecule card · MolClass #12287

3652080

3652080: 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: 12287
InChIKey: SIRZCJJZOOVPFJ-IRPSRAIASA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCc1ccc(cc1)COC2CC(C=C(O2)C(=O)N3CCOCC3)c4ccc(cc4)C(F)(F)F
Standard InChI: InChI=1S/C32H38F3N3O8/c33-32(34,35)26-11-9-24(10-12-26)25-18-27(30(40)38-14-16-43-17-15-38)46-29(19-25)44-20-22-5-7-23(8-6-22)21-45-31(41)36-13-3-1-2-4-28(39)37-42/h5-12,18,25,29,42H,1-4,13-17,19-21H2,(H,36,41)(H,37,39)/t25-,29+/m1/s1
Stored Murcko scaffold: O1CCN([CH]C=2OC(OCc3ccccc3)CC(C2)c4ccccc4)CC1

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.

3652074#12284
24824613#29841

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: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 649.656 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.148; 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 · 3652080