Molecule card · MolClass #32957
17511409
17511409: 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
- 17511409Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32957
- InChIKey
- MBYWMECOINWXJD-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)=NOCC(=O)NN2C(C)=Nc1ccccc1C2(=O)
- Standard InChI
- InChI=1S/C14H16N4O3/c1-9(2)17-21-8-13(19)16-18-10(3)15-12-7-5-4-6-11(12)14(18)20/h4-7H,8H2,1-3H3,(H,16,19)
- Stored Murcko scaffold
- n1cnc2ccccc2c1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.619
- 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 · 17511409