Molecule card · MolClass #28342
24799405
24799405: 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
- 24799405Antifungal Pump Inhibitors · compound_name24799405Mitochondrial Fusion · compound_name
- MolClass ID
- 28342
- InChIKey
- CCBQFWIHVAMBDB-UHFFFAOYSA-N
- Canonical SMILES
- Cn1cnnc1Sc4ccc(CN3CCN(C2CCCC2)C(CCO)C3)o4
- Standard InChI
- InChI=1S/C19H29N5O2S/c1-22-14-20-21-19(22)27-18-7-6-17(26-18)13-23-9-10-24(15-4-2-3-5-15)16(12-23)8-11-25/h6-7,14-16,25H,2-5,8-13H2,1H3
- Stored Murcko scaffold
- n1nc(Sc2oc(cc2)CN3CCN(CC3)C4CCCC4)[nH]c1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.604
- 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 · 24799405
Mitochondrial Fusion
Dataset #19 · 24799405