Molecule card · MolClass #24938
6060-0029
6060-0029: 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
- Imported compound names
- 6060-0029Compound aggregation · compound_name
- MolClass ID
- 24938
- InChIKey
- HIMYEWHKTGBNCH-UHFFFAOYSA-N
- Canonical SMILES
- CCCn2c(CCC(=O)O)ccc2(c1ccccc1)
- Standard InChI
- InChI=1S/C16H19NO2/c1-2-12-17-14(9-11-16(18)19)8-10-15(17)13-6-4-3-5-7-13/h3-8,10H,2,9,11-12H2,1H3,(H,18,19)
- Stored Murcko scaffold
- c1ccc(cc1)-c2ccc[nH]2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.463
- 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.
Compound aggregation
Dataset #16 · 6060-0029