Molecule card · MolClass #34822
22413744
22413744: 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
- 22413744Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34822
- InChIKey
- OMMUTYSEGXQVHE-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(OC)c1(OC))C(=O)NC(Nc2ccc3C(=O)N(C)C(=O)c3(c2))=S
- Standard InChI
- InChI=1S/C20H19N3O6S/c1-23-18(25)12-6-5-11(9-13(12)19(23)26)21-20(30)22-17(24)10-7-14(27-2)16(29-4)15(8-10)28-3/h5-9H,1-4H3,(H2,21,22,24,30)
- Stored Murcko scaffold
- [N]1[CH]c2ccc(cc2[CH]1)N[CH]N[CH]c3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.034
- 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 · 22413744