Molecule card · MolClass #12679
1179408
1179408: 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
- 12679
- InChIKey
- YYTLATYPGKVEQP-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)OCC(O)CN2CCN(C)CC2
- Standard InChI
- InChI=1S/C16H26N2O2/c1-3-14-4-6-16(7-5-14)20-13-15(19)12-18-10-8-17(2)9-11-18/h4-7,15,19H,3,8-13H2,1-2H3
- Stored Murcko scaffold
- O(c1ccccc1)CCCN2CCNCC2
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.
- 0167-0039#24881
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 35.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.485
- 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 · 1179408