Molecule card · MolClass #3105
6029-82-9
6029-82-9: 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
- 3105
- InChIKey
- TYGYPIIOOQNWBU-UHFFFAOYSA-N
- Canonical SMILES
- CC=C(C)C(=O)OC1CCN2CC=C(CO)C12
- Standard InChI
- InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3
- Stored Murcko scaffold
- C1=CC2N(C1)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.
- Heliotrine#1828
- 303-34-4#5986
- 480-85-3#7232
- 10285-07-1#7385
- COC(C)C(O)(C(C)C)C(=O)OCC1=CCN2CCC(O)C21#155030
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.583
- 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.
Toxicity Benchmark
Dataset #5 · 6029-82-9