Molecule card · MolClass #15395
1988402
1988402: 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
- 15395
- InChIKey
- UURNLZMWJMGWGR-RMKNXTFCSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))n4ncc3C(=O)N(CC=Cc2ccccc2)CNc34
- Standard InChI
- InChI=1S/C22H20N4O/c1-16-10-11-19(13-17(16)2)26-21-20(14-24-26)22(27)25(15-23-21)12-6-9-18-7-4-3-5-8-18/h3-11,13-15H,12H2,1-2H3/b9-6+
- Stored Murcko scaffold
- N1=CN([CH]c2cnn(-c3ccccc3)c12)CC=Cc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.259
- 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 · 1988402