Molecule card · MolClass #7361

NOCAS_M163

NOCAS_M163: 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

MolClass ID: 7361
InChIKey: IBJQWUOEZZLWJA-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc2c4ccc(O)c5C(=O)CC(O)C(O)(C3CCC(=O)c1c23)c45
Standard InChI: InChI=1S/C20H16O6/c21-11-4-1-8-9-2-5-13(23)18-14(24)7-15(25)20(26,19(9)18)10-3-6-12(22)17(11)16(8)10/h1-2,4-5,10,15,21,23,25-26H,3,6-7H2
Stored Murcko scaffold: c1cc2[CH]CCC3c2c(c1)-c4cccc5[CH]CCC3c54

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.338 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.954; 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 · NOCAS_M163
Ames Categorization
Dataset #6 · 56258-32-3