Molecule card · MolClass #30098
17410611
17410611: 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
- 17410611Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30098
- InChIKey
- KVMHNCHZKSMMSW-UHFFFAOYSA-N
- Canonical SMILES
- Cn3cc(c2nnnn2(c1ccc(cc1)Cl))c(n3)C(F)(F)F
- Standard InChI
- InChI=1S/C12H8ClF3N6/c1-21-6-9(10(18-21)12(14,15)16)11-17-19-20-22(11)8-4-2-7(13)3-5-8/h2-6H,1H3
- Stored Murcko scaffold
- n1nc(-c2cn[nH]c2)n(n1)-c3ccccc3
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
- 61.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.681 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.724
- 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 · 17410611