Molecule card · MolClass #29695
24779655
24779655: 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
- 24779655Antifungal Pump Inhibitors · compound_name24779655Mitochondrial Fusion · compound_name
- MolClass ID
- 29695
- InChIKey
- SNLMOXFUCILIPL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1ccc2cccnc2(n1)
- Standard InChI
- InChI=1S/C9H6N2O2/c12-9(13)7-4-3-6-2-1-5-10-8(6)11-7/h1-5H,(H,12,13)
- Stored Murcko scaffold
- n1cccc2cccnc12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 174.156 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.788
- 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 · 24779655
Mitochondrial Fusion
Dataset #19 · 24779655