Molecule card · MolClass #5647
119525-97-2
119525-97-2: 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
- 5647
- InChIKey
- FGNPPWFDUWSHQL-UHFFFAOYSA-N
- Canonical SMILES
- CCCC=CC(=O)OC4C(C)(C)CC2C4(O)(C=C(C=O)C13(CC23(C(=O)OC1(O))))
- Standard InChI
- InChI=1S/C21H26O7/c1-4-5-6-7-14(23)27-15-18(2,3)9-13-20-11-19(20,16(24)28-17(20)25)12(10-22)8-21(13,15)26/h6-8,10,13,15-16,24,26H,4-5,9,11H2,1-3H3
- Stored Murcko scaffold
- O1[CH]C23CC3(C=CC4CCCC42)C1
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.
- 2212-99-9#3969
- 109883-99-0#7940
- 119525-97-2#8835
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.067
- 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 · 119525-97-2