Molecule card · MolClass #33116
7972146
7972146: 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
- 7972146Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33116
- InChIKey
- IKAUHHFTILTBJG-WOJGMQOQSA-N
- Canonical SMILES
- CCOC=Nc2c(C#N)c(CC#N)nn2(c1ccccc1)
- Standard InChI
- InChI=1S/C15H13N5O/c1-2-21-11-18-15-13(10-17)14(8-9-16)19-20(15)12-6-4-3-5-7-12/h3-7,11H,2,8H2,1H3/b18-11+
- Stored Murcko scaffold
- n1cccn1-c2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.533
- 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 · 7972146