Molecule card · MolClass #26701
4251875
4251875: 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
- 4251875Antifungal Pump Inhibitors · compound_name4251875Mitochondrial Fusion · compound_name
- MolClass ID
- 26701
- InChIKey
- RZTPKELWQVENQC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(no1)N4C(=O)C2CCCN2C4(c3c(C)ccs3)
- Standard InChI
- InChI=1S/C15H17N3O2S/c1-9-5-7-21-13(9)14-17-6-3-4-11(17)15(19)18(14)12-8-10(2)20-16-12/h5,7-8,11,14H,3-4,6H2,1-2H3
- Stored Murcko scaffold
- n1occc1N2[CH]C3N(CCC3)C2c4sccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.818
- 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 · 4251875
Mitochondrial Fusion
Dataset #19 · 4251875