Molecule card · MolClass #30197
7966586
7966586: 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
- 7966586Antifungal Pump Inhibitors · compound_name7966586Mitochondrial Fusion · compound_name
- MolClass ID
- 30197
- InChIKey
- HPOVACSFWJBXBH-BMRADRMJSA-N
- Canonical SMILES
- CC3=Nc1ncnn1C(c2ccco2)C3=C(O)OCc4ccccc4
- Standard InChI
- InChI=1S/C18H16N4O3/c1-12-15(17(23)25-10-13-6-3-2-4-7-13)16(14-8-5-9-24-14)22-18(21-12)19-11-20-22/h2-9,11,16,23H,10H2,1H3/b17-15+
- Stored Murcko scaffold
- n1cnn2c1N=CC(=COCc3ccccc3)C2c4occc4
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
- 5
- 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
- 85.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.249
- 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 · 7966586
Mitochondrial Fusion
Dataset #19 · 7966586