Molecule card · MolClass #31890
26660188
26660188: 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
- 26660188Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31890
- InChIKey
- DIBDSGAMKSCUJK-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Oc1ccccc1N3C(C)=NC(=O)C(c2ccccc2)=C3(C)
- Standard InChI
- InChI=1S/C20H18N2O3/c1-13-19(16-9-5-4-6-10-16)20(24)21-14(2)22(13)17-11-7-8-12-18(17)25-15(3)23/h4-12H,1-3H3
- Stored Murcko scaffold
- N=1[CH]C(=CN(C1)c2ccccc2)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.32
- 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 · 26660188