Molecule card · MolClass #15750
3025733
3025733: 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
- 15750
- InChIKey
- ILBAXMGNOKGWDS-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CN2NC4c1ccccc1c3cccc(C2(=O))c34
- Standard InChI
- InChI=1S/C19H19N3O/c1-3-21(4-2)12-22-19(23)16-11-7-10-14-13-8-5-6-9-15(13)18(20-22)17(14)16/h5-11H,3-4,12H2,1-2H3
- Stored Murcko scaffold
- N=1N[CH]c2cccc3-c4ccccc4C1c23
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.394
- 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 · 3025733