Molecule card · MolClass #28082
17409073
17409073: 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
- 17409073Antifungal Pump Inhibitors · compound_name17409073Mitochondrial Fusion · compound_name
- MolClass ID
- 28082
- InChIKey
- RJPIWROLZXALRW-BOPFTXTBSA-N
- Canonical SMILES
- CCC2C(CC(NC2(c1ccco1))c3ccco3)=NO
- Standard InChI
- InChI=1S/C15H18N2O3/c1-2-10-11(17-18)9-12(13-5-3-7-19-13)16-15(10)14-6-4-8-20-14/h3-8,10,12,15-16,18H,2,9H2,1H3/b17-11-
- Stored Murcko scaffold
- o1cccc1C2NC(c3occc3)C[CH]C2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.374
- 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 · 17409073
Mitochondrial Fusion
Dataset #19 · 17409073