Molecule card · MolClass #28129
3717022
3717022: 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
- 3717022Antifungal Pump Inhibitors · compound_name3717022Mitochondrial Fusion · compound_name
- MolClass ID
- 28129
- InChIKey
- SSBBPQLERABJBC-UHFFFAOYSA-N
- Canonical SMILES
- Cc4c(C)sc2c4(CN(CN2(C(=O)c1ccco1))C3CC(C)(C)NC(C)(C)C3)
- Standard InChI
- InChI=1S/C22H31N3O2S/c1-14-15(2)28-20-17(14)12-24(13-25(20)19(26)18-8-7-9-27-18)16-10-21(3,4)23-22(5,6)11-16/h7-9,16,23H,10-13H2,1-6H3
- Stored Murcko scaffold
- o1cccc1[CH]N2c3sccc3CN(C2)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.567 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.116
- 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 · 3717022
Mitochondrial Fusion
Dataset #19 · 3717022