Molecule card · MolClass #25841
4261161
4261161: 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
- 4261161Antifungal Pump Inhibitors · compound_name4261161Mitochondrial Fusion · compound_name
- MolClass ID
- 25841
- InChIKey
- KZCTVABFKIRYKS-UHFFFAOYSA-N
- Canonical SMILES
- CCCOn2nnnc2(c1ccccc1)
- Standard InChI
- InChI=1S/C10H12N4O/c1-2-8-15-14-10(11-12-13-14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
- Stored Murcko scaffold
- n1n[nH]c(n1)-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
- 3
- 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
- 52.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.229 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.049
- 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 · 4261161
Mitochondrial Fusion
Dataset #19 · 4261161