Molecule card · MolClass #33378
4258945
4258945: 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
- 4258945Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33378
- InChIKey
- DWWQWDCINYNCAO-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nn(c(C)c3(CN1C(=O)c2ccccc2(C1(=O))))C(=O)c4cccs4
- Standard InChI
- InChI=1S/C19H15N3O3S/c1-11-15(12(2)22(20-11)19(25)16-8-5-9-26-16)10-21-17(23)13-6-3-4-7-14(13)18(21)24/h3-9H,10H2,1-2H3
- Stored Murcko scaffold
- n1cc(cn1[CH]c2sccc2)Cn3cc4ccccc4c3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.332
- 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 · 4258945