Molecule card · MolClass #33007
26660548
26660548: 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
- 26660548Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33007
- InChIKey
- LWMDRVIFMRNKIX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(C#N)c(n1)N(C(C)=O)c2cccc(c2)Br
- Standard InChI
- InChI=1S/C16H14BrN3O/c1-10-7-11(2)19-16(15(10)9-18)20(12(3)21)14-6-4-5-13(17)8-14/h4-8H,1-3H3
- Stored Murcko scaffold
- n1ccccc1[N]c2ccccc2
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
- 4
- 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
- 56.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.206 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.733
- 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 · 26660548