Molecule card · MolClass #30974
24831310
24831310: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24831310Antifungal Pump Inhibitors · compound_name24831310Mitochondrial Fusion · compound_name
- MolClass ID
- 30974
- InChIKey
- PMAOZYFJPCJJKL-UHFFFAOYSA-N
- Canonical SMILES
- CC=1C=CC2=NC(=CC(=O)N2(C=1))CN3C=C(C=CC3(=O))C(F)(F)F
- Standard InChI
- InChI=1S/C16H12F3N3O2/c1-10-2-4-13-20-12(6-15(24)22(13)7-10)9-21-8-11(16(17,18)19)3-5-14(21)23/h2-8H,9H2,1H3
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]C=C1CN3C=CC=C[CH]3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.687
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 24831310
Mitochondrial Fusion
Dataset #19 · 24831310