Molecule card · MolClass #6841

28164-57-0

28164-57-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 6841
InChIKey: WRFTYMHHWSAKSK-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(O)c2C(=O)C=C(C(=O)c2(c1))c3c(C)cc4C(=O)C=CC(=O)c4(c3(O))
Standard InChI: InChI=1S/C22H14O6/c1-9-5-12-19(16(25)6-9)17(26)8-13(21(12)27)18-10(2)7-11-14(23)3-4-15(24)20(11)22(18)28/h3-8,25,28H,1-2H3
Stored Murcko scaffold: c1ccc2cc(ccc2c1)-c3ccc4ccccc4c3

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.

159416-83-8#4242
161221-84-7#4653
303-45-7#6020
39093-14-6#7148
1920465#13504
CC(=O)O.Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O#155874

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.344 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.778; 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 · 28164-57-0
Ames Categorization
Dataset #6 · 28164-57-0