Molecule card · MolClass #33505
843042
843042: 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
- 843042Antifungal Pump Inhibitors · compound_name843042Mitochondrial Fusion · compound_name
- MolClass ID
- 33505
- InChIKey
- UBMVKYYQPGQSNS-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nnc(Nc1ccccn1)c3ccccc23
- Standard InChI
- InChI=1S/C14H12N4/c1-10-11-6-2-3-7-12(11)14(18-17-10)16-13-8-4-5-9-15-13/h2-9H,1H3,(H,15,16,18)
- Stored Murcko scaffold
- n1nc(Nc2ncccc2)c3ccccc3c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.937
- 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 · 843042
Mitochondrial Fusion
Dataset #19 · 843042