Molecule card · MolClass #26938
4255131
4255131: 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
- 4255131Antifungal Pump Inhibitors · compound_name4255131Mitochondrial Fusion · compound_name
- MolClass ID
- 26938
- InChIKey
- CMUUUHKSXRQNTC-UHFFFAOYSA-N
- Canonical SMILES
- OCCNC=2N=CN(c1ccccc1)C(=O)C=2Cl
- Standard InChI
- InChI=1S/C12H12ClN3O2/c13-10-11(14-6-7-17)15-8-16(12(10)18)9-4-2-1-3-5-9/h1-5,8,14,17H,6-7H2
- Stored Murcko scaffold
- N=1C=C[CH]N(C1)c2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.696 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.735
- 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 · 4255131
Mitochondrial Fusion
Dataset #19 · 4255131