Molecule card · MolClass #35191
17402578
17402578: 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
- 17402578Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35191
- InChIKey
- HQQMIADGFMUWFQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1cncn1)NCc3cccc2ccccc23
- Standard InChI
- InChI=1S/C15H14N4O/c20-15(9-19-11-16-10-18-19)17-8-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,10-11H,8-9H2,(H,17,20)
- Stored Murcko scaffold
- n1cnn(c1)C[CH]NCc2cccc3ccccc32
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.888
- 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 · 17402578