Molecule card · MolClass #31514
24790848
24790848: 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
- 24790848Antifungal Pump Inhibitors · compound_name24790848Mitochondrial Fusion · compound_name
- MolClass ID
- 31514
- InChIKey
- ZXFVDCOQCNJEHS-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(OC(=O)C1CC1)c(c(O)n2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C10H10N2O5/c1-5-4-7(17-10(14)6-2-3-6)8(12(15)16)9(13)11-5/h4,6H,2-3H2,1H3,(H,11,13)
- Stored Murcko scaffold
- n1ccc(O[CH]C2CC2)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.
No other molecules currently have this stored scaffold.
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
- 102.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.197 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.148
- 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.
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 · 24790848
Mitochondrial Fusion
Dataset #19 · 24790848