Molecule card · MolClass #32416
74373675
74373675: 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
- 74373675Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32416
- InChIKey
- SQJNNIVWWXSCAH-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)c3c(C=C2(c1ncc(F)cc1(F)))onc3c4c(F)cccc4Cl
- Standard InChI
- InChI=1S/C18H9ClF3N3O2/c1-25-12(16-11(22)5-8(20)7-23-16)6-13-15(18(25)26)17(24-27-13)14-9(19)3-2-4-10(14)21/h2-7H,1H3
- Stored Murcko scaffold
- n1oc2cc(ncc2c1-c3ccccc3)-c4ncccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.732 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.413
- 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 · 74373675