Molecule card · MolClass #34988
17513587
17513587: 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
- 17513587Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34988
- InChIKey
- QOSPWZMDUOGUCF-UKWGHVSLSA-N
- Canonical SMILES
- Oc3cccc(C=NNC(=O)CNC(=O)C1COc2ccccc2(O1))c3
- Standard InChI
- InChI=1S/C18H17N3O5/c22-13-5-3-4-12(8-13)9-20-21-17(23)10-19-18(24)16-11-25-14-6-1-2-7-15(14)26-16/h1-9,16,22H,10-11H2,(H,19,24)(H,21,23)/b20-9-
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]CN[CH]C2Oc3ccccc3OC2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.982
- 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 · 17513587