Molecule card · MolClass #4470

88741-68-8

88741-68-8: 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: 4470
InChIKey: KJMKAWHFLAYVBS-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2C(=O)c4c(OC)c(cc3ccnc(c2(c1))c34)OC
Standard InChI: InChI=1S/C19H15NO4/c1-22-11-4-5-12-13(9-11)17-15-10(6-7-20-17)8-14(23-2)19(24-3)16(15)18(12)21/h4-9H,1-3H3
Stored Murcko scaffold: n1ccc2cccc3cc4ccccc4c1c23

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.

88741-67-7#2916
83287-02-9#4285

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.327 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.074; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 88741-68-8
Ames Categorization
Dataset #6 · 88741-68-8