Molecule card · MolClass #17814
1968714
1968714: 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
- 17814
- InChIKey
- CGEFTNYIOMYARP-UHFFFAOYSA-N
- Canonical SMILES
- CCn2c5ccccc5(c1cc(ccc12)CN3CCN(CC3)C(=O)OCC4CCCN(O)C4)
- Standard InChI
- InChI=1S/C26H34N4O3/c1-2-30-24-8-4-3-7-22(24)23-16-20(9-10-25(23)30)17-27-12-14-28(15-13-27)26(31)33-19-21-6-5-11-29(32)18-21/h3-4,7-10,16,21,32H,2,5-6,11-15,17-19H2,1H3
- Stored Murcko scaffold
- O([CH]N1CCN(Cc2ccc3[nH]c4ccccc4c3c2)CC1)CC5CNCCC5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.574 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.125
- 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 · 1968714