Molecule card · MolClass #25650
856078
856078: 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
- 856078Antifungal Pump Inhibitors · compound_name856078Mitochondrial Fusion · compound_name
- MolClass ID
- 25650
- InChIKey
- VKWISRPHBHBRKI-PTNGSMBKSA-N
- Canonical SMILES
- Cn3c1C(CCCc1[n+]([O-])c3(c2ccccc2))=NO
- Standard InChI
- InChI=1S/C14H15N3O2/c1-16-13-11(15-18)8-5-9-12(13)17(19)14(16)10-6-3-2-4-7-10/h2-4,6-7,18H,5,8-9H2,1H3/b15-11-
- Stored Murcko scaffold
- c1ccc(cc1)-c2[nH]c3[CH]CCCc3[nH+]2
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
- 0
- 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
- 64.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.507
- 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 · 856078
Mitochondrial Fusion
Dataset #19 · 856078