Molecule card · MolClass #30371
24817203
24817203: 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
- 24817203Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30371
- InChIKey
- BYRCLPLWJDQQTH-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ncc(c(O)c2(Oc1ncc(cc1Cl)C(F)(F)F))Br
- Standard InChI
- InChI=1S/C12H7BrClF3N2O2/c1-5-10(9(20)7(13)4-18-5)21-11-8(14)2-6(3-19-11)12(15,16)17/h2-4H,1H3,(H,18,20)
- Stored Murcko scaffold
- n1cccc(Oc2ncccc2)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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.548 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.713
- 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 · 24817203