Molecule card · MolClass #12279

3652034

3652034: 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: 12279
InChIKey: GOKMPQFEUBCAED-NEKDWFFYSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCc1ccc(cc1)COC2CC(C=C(O2)C(=O)NC3CC3)c4ccc(cc4)C(F)(F)F
Standard InChI: InChI=1S/C31H36F3N3O7/c32-31(33,34)24-11-9-22(10-12-24)23-16-26(29(39)36-25-13-14-25)44-28(17-23)42-18-20-5-7-21(8-6-20)19-43-30(40)35-15-3-1-2-4-27(38)37-41/h5-12,16,23,25,28,41H,1-4,13-15,17-19H2,(H,35,40)(H,36,39)(H,37,38)/t23-,28+/m0/s1
Stored Murcko scaffold: O1C([CH]NC2CC2)=CC(c3ccccc3)CC1OCc4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 619.63 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.949; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3652034