Molecule card · MolClass #15751
1204956
1204956: 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
- 15751
- InChIKey
- RSANUMGXSMAYSU-UHFFFAOYSA-N
- Canonical SMILES
- CC3NN4c1ccccc1N(CCN2CCCCC2)C4(NC3(=O))
- Standard InChI
- InChI=1S/C17H21N5O/c1-13-16(23)18-17-21(12-11-20-9-5-2-6-10-20)14-7-3-4-8-15(14)22(17)19-13/h3-4,7-8H,2,5-6,9-12H2,1H3
- Stored Murcko scaffold
- N=1[CH]C=NN2C1N(c3ccccc32)CCN4CCCCC4
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.
- 14736749#38366
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.549
- 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 · 1204956