Molecule card · MolClass #29644
14725860
14725860: 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
- 14725860Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29644
- InChIKey
- INFNSIFWEGJCDR-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)OC(=O)CN3N=Nc2c(cnn2(c1ccccc1))C3(=O)
- Standard InChI
- InChI=1S/C15H15N5O3/c1-10(2)23-13(21)9-19-15(22)12-8-16-20(14(12)17-18-19)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3
- Stored Murcko scaffold
- n1ncc2cnn(c2n1)-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.
- 24804898#42447
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 89.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.271
- 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 · 14725860