Molecule card · MolClass #35068
17506860
17506860: 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
- 17506860Antifungal Pump Inhibitors · compound_name17506860Mitochondrial Fusion · compound_name
- MolClass ID
- 35068
- InChIKey
- CRMZIAJNEPXBMS-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1cc(c2cccnc2(c1(O)))[N+](=O)[O-])C3CCCCC3
- Standard InChI
- InChI=1S/C17H21N3O3/c1-19(13-6-3-2-4-7-13)11-12-10-15(20(22)23)14-8-5-9-18-16(14)17(12)21/h5,8-10,13,21H,2-4,6-7,11H2,1H3
- Stored Murcko scaffold
- n1cccc2ccc(cc12)CNC3CCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.19
- 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 · 17506860
Mitochondrial Fusion
Dataset #19 · 17506860