Molecule card · MolClass #31575
4258101
4258101: 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
- 4258101Antifungal Pump Inhibitors · compound_name4258101Mitochondrial Fusion · compound_name
- MolClass ID
- 31575
- InChIKey
- GSTBFHPYOPODDI-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3ncc2ccccn23
- Standard InChI
- InChI=1S/C14H12N2O/c1-17-13-7-5-11(6-8-13)14-15-10-12-4-2-3-9-16(12)14/h2-10H,1H3
- Stored Murcko scaffold
- n1cc2ccccn2c1-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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.553
- 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 · 4258101
Mitochondrial Fusion
Dataset #19 · 4258101