Molecule card · MolClass #13652
1473615
1473615: 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
- 13652
- InChIKey
- LTXJQUAIESAYNN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)OCC(O)CN2CCC(C)CC2
- Standard InChI
- InChI=1S/C16H25NO3/c1-13-7-9-17(10-8-13)11-14(18)12-20-16-5-3-15(19-2)4-6-16/h3-6,13-14,18H,7-12H2,1-2H3
- Stored Murcko scaffold
- O(c1ccccc1)CCCN2CCCCC2
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.
- 8006-0551#24943
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
- 41.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.405
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1473615