Molecule card · MolClass #30076
85198949
85198949: 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
- 85198949Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30076
- InChIKey
- PNLXWAAQVOYDJM-UHFFFAOYSA-N
- Canonical SMILES
- CC(NC(=O)CSc2nnnn2(C1CC1))c3ccccc3Br
- Standard InChI
- InChI=1S/C14H16BrN5OS/c1-9(11-4-2-3-5-12(11)15)16-13(21)8-22-14-17-18-19-20(14)10-6-7-10/h2-5,9-10H,6-8H2,1H3,(H,16,21)
- Stored Murcko scaffold
- n1nc(SC[CH]NCc2ccccc2)n(n1)C3CC3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.446
- 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 · 85198949