Molecule card · MolClass #15535
1911203
1911203: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24816943Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 15535
- InChIKey
- FJNHAVXYEQSETJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1)n2ccc(n2)c3ccc(cc3)n4ccnc4
- Standard InChI
- InChI=1S/C19H15N5O/c25-19(21-16-4-2-1-3-5-16)24-12-10-18(22-24)15-6-8-17(9-7-15)23-13-11-20-14-23/h1-14H,(H,21,25)
- Stored Murcko scaffold
- n1ccn(c1)-c2ccc(cc2)-c3nn(cc3)[CH]Nc4ccccc4
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
- 2
- 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
- 64.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.953
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1911203
Antifungal Pump Inhibitors
Dataset #18 · 24816943