Molecule card · MolClass #25642
49679444
49679444: 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
- 49679444Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25642
- InChIKey
- ZNHPOYJLRXCPAA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc3c(c(C)c1Br)c2nnnc(O)c2s3
- Standard InChI
- InChI=1S/C10H7BrN4OS/c1-3-5-7-8(9(16)14-15-13-7)17-10(5)12-4(2)6(3)11/h1-2H3,(H,13,14,16)
- Stored Murcko scaffold
- n1ncc2sc3ncccc3c2n1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.159 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.81
- 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 · 49679444