Molecule card · MolClass #15781
3026105
3026105: 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
- 15781
- InChIKey
- SEWGEXBXVXXEIN-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c1ccccc1c5nn(C(=O)C2CCCCC2)c4cccc3c45
- Standard InChI
- InChI=1S/C21H18N2O2/c24-20-15-10-5-4-9-14(15)19-18-16(20)11-6-12-17(18)23(22-19)21(25)13-7-2-1-3-8-13/h4-6,9-13H,1-3,7-8H2
- Stored Murcko scaffold
- n1c2c3ccccc3cc4cccc(c42)n1[CH]C5CCCCC5
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.491
- 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 · 3026105