Molecule card · MolClass #16139
1710118
1710118: 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
- 16139
- InChIKey
- WHYGBGICWCQPGC-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)NC(=O)c1ccc3c(c1)ncn3(c2cc(C)cc(C)c2)
- Standard InChI
- InChI=1S/C20H23N3O/c1-5-15(4)22-20(24)16-6-7-19-18(11-16)21-12-23(19)17-9-13(2)8-14(3)10-17/h6-12,15H,5H2,1-4H3,(H,22,24)
- Stored Murcko scaffold
- n1cn(-c2ccccc2)c3ccccc13
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
- 2
- 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
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.447
- 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 · 1710118