Molecule card · MolClass #4242

159416-83-8

159416-83-8: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 4242
InChIKey: ZJRWZTHOZANQFZ-UHFFFAOYSA-N
Canonical SMILES: COc1cc(C)cc2c(O)c(cc(O)c12)c4c(C)cc3c(O)ccc(O)c3c4(OC)
Standard InChI: InChI=1S/C24H22O6/c1-11-7-14-21(19(8-11)29-3)18(27)10-15(23(14)28)20-12(2)9-13-16(25)5-6-17(26)22(13)24(20)30-4/h5-10,25-28H,1-4H3
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.

161221-84-7#4653
303-45-7#6020
28164-57-0#6841
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.574; 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 · 159416-83-8