Molecule card · MolClass #33187
14739911
14739911: 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
- 14739911Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33187
- InChIKey
- RKWHFZDBYBVSJI-UHFFFAOYSA-N
- Canonical SMILES
- Cn2cc(cc2(C(=O)NNC(=N)COc1cccc(c1)C(F)(F)F))C(=O)c3ccc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C22H17Cl2F3N4O3/c1-31-10-12(20(32)16-6-5-14(23)9-17(16)24)7-18(31)21(33)30-29-19(28)11-34-15-4-2-3-13(8-15)22(25,26)27/h2-10H,11H2,1H3,(H2,28,29)(H,30,33)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]NN[CH]c2cc(c[nH]2)[CH]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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 513.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.233
- 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 · 14739911