Molecule card · MolClass #31675
7974006
7974006: 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
- 7974006Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31675
- InChIKey
- SEAJAWVLFYZQQJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(cc(cc1Br)c2nnco2)Br
- Standard InChI
- InChI=1S/C9H6Br2N2O/c1-5-7(10)2-6(3-8(5)11)9-13-12-4-14-9/h2-4H,1H3
- Stored Murcko scaffold
- n1nc(oc1)-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.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.964 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.714
- 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 · 7974006