Molecule card · MolClass #28468
4258331
4258331: 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
- 4258331Antifungal Pump Inhibitors · compound_name4258331Mitochondrial Fusion · compound_name
- MolClass ID
- 28468
- InChIKey
- NJKZCXYFHAJAGU-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc2c(C#N)c(N)c(C#N)c(c2(CO1))SC)
- Standard InChI
- InChI=1S/C14H15N3OS/c1-14(2)4-8-9(5-15)12(17)10(6-16)13(19-3)11(8)7-18-14/h4,7,17H2,1-3H3
- Stored Murcko scaffold
- O1Cc2ccccc2CC1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.824
- 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 · 4258331
Mitochondrial Fusion
Dataset #19 · 4258331