Molecule card · MolClass #35500
846560
846560: 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
- 846560Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35500
- InChIKey
- PEPXEKVWZCZSGF-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=NN(c1ccccc1)C(=O)C(C#N)=C2(C)
- Standard InChI
- InChI=1S/C15H13N3O3/c1-3-21-15(20)13-10(2)12(9-16)14(19)18(17-13)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3
- Stored Murcko scaffold
- N1=CC=C[CH]N1c2ccccc2
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
- 6
- 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
- 82.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.863
- 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 · 846560