Molecule card · MolClass #29692
17387143
17387143: 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
- 17387143Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29692
- InChIKey
- JWKIRQKFOZBGAU-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c4c5CCCc5(nc3c4(c2nc(C)nc(c2s3)Cl))
- Standard InChI
- InChI=1S/C20H16ClN3OS/c1-10-22-17-16-15(11-6-8-12(25-2)9-7-11)13-4-3-5-14(13)24-20(16)26-18(17)19(21)23-10/h6-9H,3-5H2,1-2H3
- Stored Murcko scaffold
- n1cnc2c(sc3nc4c(c(-c5ccccc5)c32)CCC4)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.
- 17386077#41721
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.88 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.998
- 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 · 17387143