Molecule card · MolClass #34311
49717755
49717755: 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
- 49717755Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34311
- InChIKey
- HDRHKKJPKIZMRV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)cc(c1)NC(=O)c2ccc(cc2)NC4=NC3CS(=O)(=O)CC3S4
- Standard InChI
- InChI=1S/C20H21N3O3S2/c1-12-7-13(2)9-16(8-12)21-19(24)14-3-5-15(6-4-14)22-20-23-17-10-28(25,26)11-18(17)27-20/h3-9,17-18H,10-11H2,1-2H3,(H,21,24)(H,22,23)
- Stored Murcko scaffold
- N1=C(SC2CSCC12)Nc3ccc(cc3)[CH]Nc4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.532 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.349
- 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 · 49717755