Molecule card · MolClass #33098
4262070
4262070: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4262070Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33098
- InChIKey
- YTHKDBDZPVYZMQ-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc2c(CO1)sc3nc(nc(O)c23)SCC(=O)O)
- Standard InChI
- InChI=1S/C13H14N2O4S2/c1-13(2)3-6-7(4-19-13)21-11-9(6)10(18)14-12(15-11)20-5-8(16)17/h3-5H2,1-2H3,(H,16,17)(H,14,15,18)
- Stored Murcko scaffold
- n1cnc2sc3c(c2c1)CCOC3
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.
- 1946390#14768
- 1941849#15054
- 860801#26752
- 26658951#28743
- 17512470#33169
- 49648016#33574
- 860364#42202
- COC(=O)CCSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1CC(C)=C#151239
- CSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1C#151273
- CCSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1CC#151274
- CSc1nc(SC)c2c3CC(C)(C)OCc3sc2n1#151285
- CC(=C)CSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1CC(C)=C#151286
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.07
- 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 · 4262070