Molecule card · MolClass #15002
1985648
1985648: 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
- 15002
- InChIKey
- HYLMYFDECMONAU-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2c(c1)c4CCCC3=NCC(O)Cn2c34
- Standard InChI
- InChI=1S/C16H18N2O2/c1-20-11-5-6-15-13(7-11)12-3-2-4-14-16(12)18(15)9-10(19)8-17-14/h5-7,10,19H,2-4,8-9H2,1H3
- Stored Murcko scaffold
- N1=C2c3c(c4ccccc4n3CCC1)CCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.109
- 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 · 1985648