Molecule card · MolClass #34975
17513618
17513618: 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
- 17513618Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34975
- InChIKey
- APHUGDOBMSSPSC-WOJGMQOQSA-O
- Canonical SMILES
- COc2cc(OC)c(cc2(C=NNC(=O)C[n+]1ccccc1))OC
- Standard InChI
- InChI=1S/C17H19N3O4/c1-22-14-10-16(24-3)15(23-2)9-13(14)11-18-19-17(21)12-20-7-5-4-6-8-20/h4-11H,12H2,1-3H3/p+1/b18-11+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]C[n+]2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.446
- 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 · 17513618