Molecule card · MolClass #35036
17508939
17508939: 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
- 17508939Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35036
- InChIKey
- RCSQEABFLJPOGC-UHFFFAOYSA-N
- Canonical SMILES
- Cn1cc(c(n1)C(=O)NNC(=O)c2ccc(cc2)Cl)Br
- Standard InChI
- InChI=1S/C12H10BrClN4O2/c1-18-6-9(13)10(17-18)12(20)16-15-11(19)7-2-4-8(14)5-3-7/h2-6H,1H3,(H,15,19)(H,16,20)
- Stored Murcko scaffold
- n1[nH]ccc1[CH]NN[CH]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.
- 24822899#39299
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.59 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.89
- 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 · 17508939