Molecule card · MolClass #33938
22404656
22404656: 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
- 22404656Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33938
- InChIKey
- CUGWHLMDECMHTQ-BMRADRMJSA-N
- Canonical SMILES
- CC(C)OC(O)=C3C(C)=NC1=CC(=O)NC(N1C3(c2cccc(c2)[N+](=O)[O-]))=S
- Standard InChI
- InChI=1S/C18H18N4O5S/c1-9(2)27-17(24)15-10(3)19-13-8-14(23)20-18(28)21(13)16(15)11-5-4-6-12(7-11)22(25)26/h4-9,16,24H,1-3H3,(H,20,23,28)/b17-15+
- Stored Murcko scaffold
- N1=C[CH]C(c2ccccc2)N3[CH]N[CH]C=C13
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.666
- 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 · 22404656