Molecule card · MolClass #31789
14719251
14719251: 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
- 14719251Antifungal Pump Inhibitors · compound_name14719251Mitochondrial Fusion · compound_name
- MolClass ID
- 31789
- InChIKey
- QQGLTHUNTQAGSK-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)C=2C(=O)C(=C(C(=O)C=2Cl)c4cnc(N3CCCCC3)s4)Cl
- Standard InChI
- InChI=1S/C19H22Cl2N4O2S/c1-23-7-9-24(10-8-23)16-15(21)17(26)13(14(20)18(16)27)12-11-22-19(28-12)25-5-3-2-4-6-25/h11H,2-10H2,1H3
- Stored Murcko scaffold
- n1cc(sc1N2CCCCC2)-c3ccc(cc3)N4CCNCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.471
- 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 · 14719251
Mitochondrial Fusion
Dataset #19 · 14719251