Molecule card · MolClass #30245
24799684
24799684: 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
- 24799684Antifungal Pump Inhibitors · compound_name24799684Mitochondrial Fusion · compound_name
- MolClass ID
- 30245
- InChIKey
- CJOITCLUZBMUBH-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCN1CCN(CC1(CCO))Cc2cccn2c3nccs3
- Standard InChI
- InChI=1S/C19H30N4OS/c1-16(2)5-9-22-11-10-21(14-17(22)6-12-24)15-18-4-3-8-23(18)19-20-7-13-25-19/h3-4,7-8,13,16-17,24H,5-6,9-12,14-15H2,1-2H3
- Stored Murcko scaffold
- n1ccsc1-n2cccc2CN3CCNCC3
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.
- 24785430#35856
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.535 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.209
- 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 · 24799684
Mitochondrial Fusion
Dataset #19 · 24799684