Molecule card · MolClass #34670
24806024
24806024: 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
- 24806024Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34670
- InChIKey
- YCSINBDUZCISEJ-ZDLGFXPLSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)n3c(C)cc(C=C2C(=O)N=C(NC(C)=O)S2)c3(C)
- Standard InChI
- InChI=1S/C20H20N4O3S/c1-11-9-15(10-18-19(27)23-20(28-18)22-14(4)26)12(2)24(11)17-7-5-16(6-8-17)21-13(3)25/h5-10H,1-4H3,(H,21,25)(H,22,23,26,27)/b18-10-
- Stored Murcko scaffold
- N1=CSC([CH]1)=Cc2ccn(c2)-c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.097
- 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 · 24806024