Molecule card · MolClass #18008
1533720
1533720: 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
- 18008
- InChIKey
- OEOTYPTVKQVKCV-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(OCC(=O)NC1CC(C)CCN1)c(C)c2
- Standard InChI
- InChI=1S/C16H18N2O2/c1-11-4-5-14(13(3)8-11)20-10-16(19)18-15-9-12(2)6-7-17-15/h4-9H,10H2,1-3H3,(H,17,18,19)
- Stored Murcko scaffold
- n1ccccc1N[CH]COc2ccccc2
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
- 51.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.45
- 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 · 1533720