Molecule card · MolClass #32459
24789279
24789279: 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
- 24789279Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32459
- InChIKey
- LRHGNGIZUOPKBZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)CN2C(C)=NC4=C(C2(=O))SC(N4(c3ccccc3))=S
- Standard InChI
- InChI=1S/C21H19N3OS2/c1-13-9-10-14(2)16(11-13)12-23-15(3)22-19-18(20(23)25)27-21(26)24(19)17-7-5-4-6-8-17/h4-11H,12H2,1-3H3
- Stored Murcko scaffold
- N1=CN([CH]C=2S[CH]N(c3ccccc3)C12)Cc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.528 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.393
- 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 · 24789279