Molecule card · MolClass #26555
26658976
26658976: 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
- 26658976Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26555
- InChIKey
- DXOAGMYDJALDCK-UHFFFAOYSA-N
- Canonical SMILES
- CCN2N=C(C)C=C(c1ccccc1)n3c4ccccc4(nc23)
- Standard InChI
- InChI=1S/C19H18N4/c1-3-22-19-20-16-11-7-8-12-17(16)23(19)18(13-14(2)21-22)15-9-5-4-6-10-15/h4-13H,3H2,1-2H3
- Stored Murcko scaffold
- N1=CC=C(c2ccccc2)n3c(nc4ccccc43)N1
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
- 3
- 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
- 33.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.574
- 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 · 26658976