Molecule card · MolClass #26749
17511383
17511383: 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
- 17511383Antifungal Pump Inhibitors · compound_name17511383Mitochondrial Fusion · compound_name
- MolClass ID
- 26749
- InChIKey
- DSSZVQMGXSSRLI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(nc1)NCN3C(=O)C(=O)c2ccccc23
- Standard InChI
- InChI=1S/C15H13N3O2/c1-10-6-7-13(16-8-10)17-9-18-12-5-3-2-4-11(12)14(19)15(18)20/h2-8H,9H2,1H3,(H,16,17)
- Stored Murcko scaffold
- n1ccccc1NCn2ccc3ccccc32
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.024
- 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 · 17511383
Mitochondrial Fusion
Dataset #19 · 17511383