Molecule card · MolClass #18358
1920386
1920386: 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
- MolClass ID
- 18358
- InChIKey
- PZISOKZWPDKAKI-QVUWNOBLSA-N
- Canonical SMILES
- Cc1ccc(cc1)NN=C(N=Nc2ccc(C)cc2)c3ccccc3
- Standard InChI
- InChI=1S/C21H20N4/c1-16-8-12-19(13-9-16)22-24-21(18-6-4-3-5-7-18)25-23-20-14-10-17(2)11-15-20/h3-15,22H,1-2H3/b24-21+,25-23?
- Stored Murcko scaffold
- N(=NC(=NNc1ccccc1)c2ccccc2)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.
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
- 49.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.124
- 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 · 1920386