Molecule card · MolClass #29165
17510752
17510752: 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
- 17510752Antifungal Pump Inhibitors · compound_name17510752Mitochondrial Fusion · compound_name
- MolClass ID
- 29165
- InChIKey
- SGSBJWYHQRCCMH-DYTRJAOYSA-N
- Canonical SMILES
- Cc3cc(cc4C(=Nc1ccccc1)c2cccnc2c34)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C19H13N3O2/c1-12-10-14(22(23)24)11-16-17(12)19-15(8-5-9-20-19)18(16)21-13-6-3-2-4-7-13/h2-11H,1H3/b21-18+
- Stored Murcko scaffold
- n1cccc2c1-c3ccccc3C2=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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.318
- 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 · 17510752
Mitochondrial Fusion
Dataset #19 · 17510752