Molecule card · MolClass #26428
24830302
24830302: 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
- 24830302Antifungal Pump Inhibitors · compound_name24830302Mitochondrial Fusion · compound_name
- MolClass ID
- 26428
- InChIKey
- WXXJVDVAGXZPAZ-UHFFFAOYSA-N
- Canonical SMILES
- OC2(NN=C1CCCCCN12)(c3ccccc3Cl)
- Standard InChI
- InChI=1S/C13H16ClN3O/c14-11-7-4-3-6-10(11)13(18)16-15-12-8-2-1-5-9-17(12)13/h3-4,6-7,16,18H,1-2,5,8-9H2
- Stored Murcko scaffold
- N=1NC(c2ccccc2)N3C1CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.739 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.712
- 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 · 24830302
Mitochondrial Fusion
Dataset #19 · 24830302