Molecule card · MolClass #28898
4245152
4245152: 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
- 4245152Antifungal Pump Inhibitors · compound_name4245152Mitochondrial Fusion · compound_name
- MolClass ID
- 28898
- InChIKey
- GACMZPTUKAAUPN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(nc(n1)OC=2C=CC(=O)N(C)N=2)OC=3C=CC(=O)N(C)N=3
- Standard InChI
- InChI=1S/C15H14N6O4/c1-9-8-12(24-10-4-6-13(22)20(2)18-10)17-15(16-9)25-11-5-7-14(23)21(3)19-11/h4-8H,1-3H3
- Stored Murcko scaffold
- n1nc(Oc2nccc(n2)Oc3nnccc3)ccc1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.464
- 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 · 4245152
Mitochondrial Fusion
Dataset #19 · 4245152