Molecule card · MolClass #35006
17512301
17512301: 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
- 17512301Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35006
- InChIKey
- LNBWCHIOWCRYAN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n4c(n1)nc(CSc3nc2ccccc2s3)c4Br
- Standard InChI
- InChI=1S/C16H13BrN4S2/c1-9-7-10(2)21-14(17)12(19-15(21)18-9)8-22-16-20-11-5-3-4-6-13(11)23-16/h3-7H,8H2,1-2H3
- Stored Murcko scaffold
- n1cccn2cc(nc12)CSc3nc4ccccc4s3
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.
- 17512305#45595
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.138
- 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 · 17512301