Molecule card · MolClass #29440
860126
860126: 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
- 860126Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29440
- InChIKey
- OTYHPEOCRWDJCG-SSDVNMTOSA-N
- Canonical SMILES
- CS(=O)(=O)NC3c2cccc1cccc(c12)C3Sc5nncn5(N=Cc4ccco4)
- Standard InChI
- InChI=1S/C20H17N5O3S2/c1-30(26,27)24-18-15-8-2-5-13-6-3-9-16(17(13)15)19(18)29-20-23-21-12-25(20)22-11-14-7-4-10-28-14/h2-12,18-19,24H,1H3/b22-11+
- Stored Murcko scaffold
- n1nc(SC2c3cccc4cccc(c43)C2)n(N=Cc5occc5)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
- 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
- 136.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 439.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.009
- 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 · 860126