Molecule card · MolClass #16740
3125274
3125274: 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
- 16740
- InChIKey
- DBDGZIBVUKSNKM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC1CCCC1)Nc3noc2ccccc23
- Standard InChI
- InChI=1S/C14H16N2O2/c17-13(9-10-5-1-2-6-10)15-14-11-7-3-4-8-12(11)18-16-14/h3-4,7-8,10H,1-2,5-6,9H2,(H,15,16,17)
- Stored Murcko scaffold
- n1oc2ccccc2c1N[CH]CC3CCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.153
- 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 · 3125274