Molecule card · MolClass #32693
17514514
17514514: 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
- 17514514Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32693
- InChIKey
- QPOLNCLDOZWETF-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(C=C(C)C1(=O))=NC3=C(C)N(C)N(c2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C19H19N3O2/c1-12-10-15(11-13(2)18(12)23)20-17-14(3)21(4)22(19(17)24)16-8-6-5-7-9-16/h5-11H,1-4H3
- Stored Murcko scaffold
- N(=C1C=C[CH]C=C1)C2=CNN([CH]2)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.
- 24826591#44518
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.416
- 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 · 17514514