Molecule card · MolClass #29642
7969003
7969003: 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
- 7969003Antifungal Pump Inhibitors · compound_name7969003Mitochondrial Fusion · compound_name
- MolClass ID
- 29642
- InChIKey
- BBLIWJJYMSCXRB-UHFFFAOYSA-N
- Canonical SMILES
- CCOc4ccccc4(Nc2nc1ccccc1n3cnnc23)
- Standard InChI
- InChI=1S/C17H15N5O/c1-2-23-15-10-6-4-8-13(15)20-16-17-21-18-11-22(17)14-9-5-3-7-12(14)19-16/h3-11H,2H2,1H3,(H,19,20)
- Stored Murcko scaffold
- n1nc2c(nc3ccccc3n2c1)Nc4ccccc4
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.
- 49669186#27772
- 7968726#43902
- COc1ccc(NC2=Nc3ccccc3n3cnnc32)cc1#151614
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.63
- 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 · 7969003
Mitochondrial Fusion
Dataset #19 · 7969003