Molecule card · MolClass #28709
26658297
26658297: 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
- 26658297Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28709
- InChIKey
- NIFPVNKOKWYSGD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(ccc1Br)NC(=O)c3nnc(O)c2ccccc23
- Standard InChI
- InChI=1S/C16H12BrN3O2/c1-9-8-10(6-7-13(9)17)18-16(22)14-11-4-2-3-5-12(11)15(21)20-19-14/h2-8H,1H3,(H,18,22)(H,20,21)
- Stored Murcko scaffold
- n1nc([CH]Nc2ccccc2)c3ccccc3c1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.19 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.612
- 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 · 26658297