Molecule card · MolClass #31454
851793
851793: 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
- 851793Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31454
- InChIKey
- OYLCUBJGWXJMOR-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(CN(C)C)c1c3cc(ccc3(C(=O)c1n2(C)))Br
- Standard InChI
- InChI=1S/C16H17BrN2O/c1-9-13(8-18(2)3)14-12-7-10(17)5-6-11(12)16(20)15(14)19(9)4/h5-7H,8H2,1-4H3
- Stored Murcko scaffold
- c1ccc-2c(c1)[CH]c3[nH]ccc32
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 25.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.223 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.266
- 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 · 851793