Molecule card · MolClass #6144
4273-73-8
4273-73-8: 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
- 6144
- InChIKey
- WWGLUXSMFKKERG-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)(C)
- Standard InChI
- InChI=1S/C31H42O2/c1-24(14-9-10-15-25(2)18-12-19-28(5)30(32)33-8)16-11-17-26(3)21-22-29-27(4)20-13-23-31(29,6)7/h9-12,14-19,21-22H,13,20,23H2,1-8H3
- Stored Murcko scaffold
- C1=CCCCC1
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.
- LOPAC 01151#926
- LOPAC 01183#982
- LOPAC 01185#1002
- 14901-07-6#2660
- 138-59-0#2686
- 116-31-4#3071
- 98-55-5#3084
- NOCAS_M392#3381
- 127-47-9#4276
- 97-42-7#4281
- NOCAS_M520#4731
- 68-26-8#5112
- 7779-30-8#5577
- 5989-27-5#5875
- 110-83-8#6151
- 1107-26-2#6195
- 18031-40-8#7032
- 79-81-2#7126
- 1107-26-2#7879
- 127-47-9#7983
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 446.665 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 9.924
- 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 · 4273-73-8