Molecule card · MolClass #34689
24794194
24794194: 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
- 24794194Antifungal Pump Inhibitors · compound_name24794194Mitochondrial Fusion · compound_name
- MolClass ID
- 34689
- InChIKey
- DEDBECRSZKGNQV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC2CC(=O)N(C2(=O))c3cc(ccc3(C))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H17N3O5/c1-11-3-6-13(21(24)25)9-16(11)20-17(22)10-15(18(20)23)19-12-4-7-14(26-2)8-5-12/h3-9,15,19H,10H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)NC2[CH]N([CH]C2)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.603
- 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 · 24794194
Mitochondrial Fusion
Dataset #19 · 24794194