Molecule card · MolClass #29096
4252179
4252179: 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
- 4252179Antifungal Pump Inhibitors · compound_name4252179Mitochondrial Fusion · compound_name
- MolClass ID
- 29096
- InChIKey
- PVRNZMVJASLXSP-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C2=C(C)n3nnnc3(NC2(c1ccc(cc1)Cl))
- Standard InChI
- InChI=1S/C13H12ClN5O2/c1-7-10(12(20)21-2)11(8-3-5-9(14)6-4-8)15-13-16-17-18-19(7)13/h3-6,11H,1-2H3,(H,15,16,18)
- Stored Murcko scaffold
- n1nc2NC(C=Cn2n1)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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.72 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.44
- 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 · 4252179
Mitochondrial Fusion
Dataset #19 · 4252179