Molecule card · MolClass #17779
1988710
1988710: 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
- 17779
- InChIKey
- CPHOKNXMTFUHQV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CCN(CC1)C(=O)Cn3ncc2ccccc23
- Standard InChI
- InChI=1S/C17H21N3O3/c1-2-23-17(22)13-7-9-19(10-8-13)16(21)12-20-15-6-4-3-5-14(15)11-18-20/h3-6,11,13H,2,7-10,12H2,1H3
- Stored Murcko scaffold
- n1cc2ccccc2n1C[CH]N3CCCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.728
- 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 · 1988710