Molecule card · MolClass #28025
14735949
14735949: 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
- 14735949Antifungal Pump Inhibitors · compound_name14735949Mitochondrial Fusion · compound_name
- MolClass ID
- 28025
- InChIKey
- BGPIECYCBAASLE-SQFISAMPSA-N
- Canonical SMILES
- CCc1cc2C(C)=CC(C)(C)N3C(=O)C(c(c1)c23)=C4C(=O)N=C(N)S4
- Standard InChI
- InChI=1S/C19H19N3O2S/c1-5-10-6-11-9(2)8-19(3,4)22-14(11)12(7-10)13(17(22)24)15-16(23)21-18(20)25-15/h6-8H,5H2,1-4H3,(H2,20,21,23)/b15-13-
- Stored Murcko scaffold
- N1=CSC([CH]1)=C2[CH]N3c4c(cccc24)C=CC3
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.
- 2033526#10474
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.943
- 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 · 14735949
Mitochondrial Fusion
Dataset #19 · 14735949