Molecule card · MolClass #31809
7967714
7967714: 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
- 7967714Antifungal Pump Inhibitors · compound_name7967714Mitochondrial Fusion · compound_name
- MolClass ID
- 31809
- InChIKey
- DFSFHVXNVXSAPX-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc(cc4(NC(=O)CN2C(=O)n3nc(C)nc3(c1ccccc12)))Cl
- Standard InChI
- InChI=1S/C19H16ClN5O3/c1-11-21-18-13-5-3-4-6-15(13)24(19(27)25(18)23-11)10-17(26)22-14-9-12(20)7-8-16(14)28-2/h3-9H,10H2,1-2H3,(H,22,26)
- Stored Murcko scaffold
- n1cnn2[CH]N(c3ccccc3-c12)C[CH]Nc4ccccc4
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
- 6
- 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
- 89.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.816 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.413
- 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 · 7967714
Mitochondrial Fusion
Dataset #19 · 7967714