Molecule card · MolClass #28725
22403487
22403487: 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
- 22403487Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28725
- InChIKey
- VFKSHSXSSYJLQM-UHFFFAOYSA-N
- Canonical SMILES
- C=CCn2c(C)cc(C(=O)CN1N=CC(=C(C1(=O))Cl)Cl)c2(C)
- Standard InChI
- InChI=1S/C15H15Cl2N3O2/c1-4-5-19-9(2)6-11(10(19)3)13(21)8-20-15(22)14(17)12(16)7-18-20/h4,6-7H,1,5,8H2,2-3H3
- Stored Murcko scaffold
- N1=CC=C[CH]N1C[CH]c2cc[nH]c2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.205 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.819
- 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 · 22403487