Molecule card · MolClass #31569
24837170
24837170: 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
- 24837170Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31569
- InChIKey
- YCSSNQMQIYSIJL-UHFFFAOYSA-N
- Canonical SMILES
- CC2C(C(=O)NC(=O)N2(Cc1ccccc1))Br
- Standard InChI
- InChI=1S/C12H13BrN2O2/c1-8-10(13)11(16)14-12(17)15(8)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,14,16,17)
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]N[CH]CC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.148 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.767
- 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 · 24837170