Molecule card · MolClass #33340
17413004
17413004: 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
- 17413004Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33340
- InChIKey
- NARZPCMTHLCMSZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C2Oc1c(cc(cc1Cl)Cl)C=C2c4nnc(Nc3ccccc3(F))s4
- Standard InChI
- InChI=1S/C17H8Cl2FN3O2S/c18-9-5-8-6-10(16(24)25-14(8)11(19)7-9)15-22-23-17(26-15)21-13-4-2-1-3-12(13)20/h1-7H,(H,21,23)
- Stored Murcko scaffold
- n1nc(sc1Nc2ccccc2)C=3[CH]Oc4ccccc4C3
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.
- 1976416#15637
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.533
- 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 · 17413004