Molecule card · MolClass #33168
4247693
4247693: 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
- 4247693Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33168
- InChIKey
- KMDFHBCGVIZENW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))n3ncc2C(=O)N(CC#N)C=Nc23
- Standard InChI
- InChI=1S/C15H13N5O/c1-10-3-4-12(7-11(10)2)20-14-13(8-18-20)15(21)19(6-5-16)9-17-14/h3-4,7-9H,6H2,1-2H3
- Stored Murcko scaffold
- n1cnc2c(c1)cnn2-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.
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
- 74.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.035
- 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 · 4247693