Structure of molecule 8607

Molecule card · MolClass #8607

52645-53-1

52645-53-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
103559256Liver Toxcicity · compound_name
MolClass ID
8607
InChIKey
RLLPVAHGXHCWKJ-UHFFFAOYSA-N
Canonical SMILES
CC3(C)(C(C=C(Cl)Cl)C3(C(=O)OCc1cccc(c1)Oc2ccccc2))
Standard InChI
InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3
Stored Murcko scaffold
O([CH]C1CC1)Cc2cccc(Oc3ccccc3)c2

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.

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
35.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
391.288 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.13
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.

  • Ames Categorization

    Dataset #6 · 52645-53-1

  • Liver Toxcicity

    Dataset #17 · 103559256