Molecule card · MolClass #26354
4258096
4258096: 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
- 4258096Antifungal Pump Inhibitors · compound_name4258096Mitochondrial Fusion · compound_name
- MolClass ID
- 26354
- InChIKey
- VDMJPTRDCJBTLC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nnc(c2ccccc12)n4cnc3ccccc34
- Standard InChI
- InChI=1S/C16H12N4/c1-11-12-6-2-3-7-13(12)16(19-18-11)20-10-17-14-8-4-5-9-15(14)20/h2-10H,1H3
- Stored Murcko scaffold
- n1nc(c2ccccc2c1)-n3cnc4ccccc43
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.414
- 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 · 4258096
Mitochondrial Fusion
Dataset #19 · 4258096