Molecule card · MolClass #26013
24819882
24819882: 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
- 24819882Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26013
- InChIKey
- JDOMICGOLUNVAF-UHFFFAOYSA-N
- Canonical SMILES
- c3cc(c1ccc(cc1)n2ccnc2)n4ncnc4(n3)
- Standard InChI
- InChI=1S/C14H10N6/c1-3-12(19-8-7-15-10-19)4-2-11(1)13-5-6-16-14-17-9-18-20(13)14/h1-10H
- Stored Murcko scaffold
- n1ccn(c1)-c2ccc(cc2)-c3ccnc4ncnn43
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.521
- 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 · 24819882