Molecule card · MolClass #30663
24804799
24804799: 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
- 24804799Antifungal Pump Inhibitors · compound_name24804799Mitochondrial Fusion · compound_name
- MolClass ID
- 30663
- InChIKey
- GXFWRYRILXIBBU-ZRDIBKRKSA-N
- Canonical SMILES
- CCC1COC(N1)=C(C(=C(Cl)Cl)N2CCOCC2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H17Cl2N3O4/c1-2-8-7-21-12(15-8)10(17(18)19)9(11(13)14)16-3-5-20-6-4-16/h8,15H,2-7H2,1H3/b12-10+
- Stored Murcko scaffold
- O1C(=C[CH]N2CCOCC2)NCC1
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.187 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.264
- 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 · 24804799
Mitochondrial Fusion
Dataset #19 · 24804799