Molecule card · MolClass #32949
26657428
26657428: 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
- 26657428Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32949
- InChIKey
- ILCFXOKVYROPRQ-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nn3cc(nc3(c2ccccc12))c4ccc(cc4)Br
- Standard InChI
- InChI=1S/C16H11BrN4/c17-11-7-5-10(6-8-11)14-9-21-16(19-14)13-4-2-1-3-12(13)15(18)20-21/h1-9H,(H2,18,20)
- Stored Murcko scaffold
- n1cc2ccccc2c3nc(cn13)-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.189 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.482
- 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 · 26657428