Molecule card · MolClass #29145
24780877
24780877: 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
- 24780877Antifungal Pump Inhibitors · compound_name24780877Mitochondrial Fusion · compound_name
- MolClass ID
- 29145
- InChIKey
- OKRKSQRVMYZLCH-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)N1CCC(CC1)N4CCN(Cc2ccc3nsnc3(c2))CC4(CCO)
- Standard InChI
- InChI=1S/C21H33N5OS/c1-16(2)25-8-5-18(6-9-25)26-11-10-24(15-19(26)7-12-27)14-17-3-4-20-21(13-17)23-28-22-20/h3-4,13,16,18-19,27H,5-12,14-15H2,1-2H3
- Stored Murcko scaffold
- n1snc2cc(ccc12)CN3CCN(CC3)C4CCNCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.587 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.568
- 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 · 24780877
Mitochondrial Fusion
Dataset #19 · 24780877