Molecule card · MolClass #33466
24821961
24821961: 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
- 24821961Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33466
- InChIKey
- PMOQTQNZCJUPMO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(C)c1N2C(C)=NN(CC#N)C2(=O)
- Standard InChI
- InChI=1S/C13H14N4O/c1-9-5-4-6-10(2)12(9)17-11(3)15-16(8-7-14)13(17)18/h4-6H,8H2,1-3H3
- Stored Murcko scaffold
- n1ncn(c1)-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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.616
- 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 · 24821961