Molecule card · MolClass #81059
KM 05261
KM 05261: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- KM 05261Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81059
- InChIKey
- INVWKEDTYVGMLC-SFQUDFHCSA-N
- Canonical SMILES
- O=C2CCC(C(=O)C2(=CNc1cccc(c1)C(F)(F)F))c3ccccc3
- Standard InChI
- InChI=1S/C20H16F3NO2/c21-20(22,23)14-7-4-8-15(11-14)24-12-17-18(25)10-9-16(19(17)26)13-5-2-1-3-6-13/h1-8,11-12,16,24H,9-10H2/b17-12+
- Stored Murcko scaffold
- c1ccc(cc1)NC=C2[CH]CCC([CH]2)c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.773
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 05261