Molecule card · MolClass #27514
7972534
7972534: 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
- 7972534Antifungal Pump Inhibitors · compound_name7972534Mitochondrial Fusion · compound_name
- MolClass ID
- 27514
- InChIKey
- HITMLPXCKXYULH-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(=N)C=1C(=O)CC(CC(C)SCC)CC=1(O)
- Standard InChI
- InChI=1S/C15H25NO2S/c1-4-6-12(16)15-13(17)8-11(9-14(15)18)7-10(3)19-5-2/h10-11,16-17H,4-9H2,1-3H3
- Stored Murcko scaffold
- C=1[CH]CCCC1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.127
- 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 · 7972534
Mitochondrial Fusion
Dataset #19 · 7972534