Molecule card · MolClass #6170
7241-98-7
7241-98-7: 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
- 6170
- InChIKey
- WPCVRWVBBXIRMA-UHFFFAOYSA-N
- Canonical SMILES
- COc4cc2OC1OCCC1c2c5OC(=O)C=3C(=O)OCCC=3c45
- Standard InChI
- InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3
- Stored Murcko scaffold
- O1[CH]C=2[CH]OCCC2c3ccc4OC5OCCC5c4c13
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.
- 7241-98-7#8603
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.107
- 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 · 7241-98-7