Molecule card · MolClass #26379
24802689
24802689: 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
- 24802689Antifungal Pump Inhibitors · compound_name24802689Mitochondrial Fusion · compound_name
- MolClass ID
- 26379
- InChIKey
- VSJSDYUONJBFKG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C1CC1)N3N=C2CCCCC2C3(O)C(F)(F)F
- Standard InChI
- InChI=1S/C12H15F3N2O2/c13-12(14,15)11(19)8-3-1-2-4-9(8)16-17(11)10(18)7-5-6-7/h7-8,19H,1-6H2
- Stored Murcko scaffold
- N1=C2CCCCC2CN1[CH]C3CC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.552
- 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 · 24802689
Mitochondrial Fusion
Dataset #19 · 24802689