Molecule card · MolClass #33304
14726343
14726343: 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
- 14726343Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33304
- InChIKey
- HMTOPTZVUHPGDQ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C3=C(N)OC=1c4ccccc4(OC(=O)C=1C3(c2cccnc2))
- Standard InChI
- InChI=1S/C19H14N2O5/c1-24-18(22)15-13(10-5-4-8-21-9-10)14-16(26-17(15)20)11-6-2-3-7-12(11)25-19(14)23/h2-9,13H,20H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)C2C=COC=3c4ccccc4O[CH]C32
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.
- 845649#47068
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.322
- 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 · 14726343