Molecule card · MolClass #4272

28342-33-8

28342-33-8: 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: 4272
InChIKey: IHTXRYTWDARUKX-UHFFFAOYSA-N
Canonical SMILES: COc4ccc3c2ccc1cc5OCOc5(cc1c2N(C)C(=O)c3c4(OC))
Standard InChI: InChI=1S/C21H17NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(25-3)18(12)21(22)23/h4-9H,10H2,1-3H3
Stored Murcko scaffold: n1cc2ccccc2c3ccc4cc5OCOc5cc4c13

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.638; 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 · 28342-33-8
Ames Categorization
Dataset #6 · 28342-33-8