Molecule card · MolClass #27490
3716173
3716173: 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
- 3716173Antifungal Pump Inhibitors · compound_name3716173Mitochondrial Fusion · compound_name
- MolClass ID
- 27490
- InChIKey
- UHYXNXKFEQPGHW-UHFFFAOYSA-N
- Canonical SMILES
- CN(C1CCCCC1)C(=O)c3c(nc2n3(ccs2))Cl
- Standard InChI
- InChI=1S/C13H16ClN3OS/c1-16(9-5-3-2-4-6-9)12(18)10-11(14)15-13-17(10)7-8-19-13/h7-9H,2-6H2,1H3
- Stored Murcko scaffold
- n1cc([CH][N]C2CCCCC2)n3ccsc13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.805 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.323
- 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 · 3716173
Mitochondrial Fusion
Dataset #19 · 3716173