Molecule card · MolClass #30201
17406673
17406673: 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
- 17406673Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30201
- InChIKey
- KARUSPCPRQFURZ-UHFFFAOYSA-N
- Canonical SMILES
- CSC=2N=C1c4ccccc4(C(O)=C1C(C=2(C#N))c3ccccc3Cl)
- Standard InChI
- InChI=1S/C20H13ClN2OS/c1-25-20-14(10-22)16(13-8-4-5-9-15(13)21)17-18(23-20)11-6-2-3-7-12(11)19(17)24/h2-9,16,24H,1H3
- Stored Murcko scaffold
- N=1C=CC(c2ccccc2)C3=Cc4ccccc4C13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.85 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.457
- 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 · 17406673