Molecule card · MolClass #6662

99240-67-2

99240-67-2: 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: 6662
InChIKey: KBOCWENVRLHCQQ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc3ccc1c4ccccc4(Cc1c3(OC(=O)c2ccccc2))
Standard InChI: InChI=1S/C22H17NO3/c1-14(24)23-20-12-11-18-17-10-6-5-9-16(17)13-19(18)21(20)26-22(25)15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,23,24)
Stored Murcko scaffold: O([CH]c1ccccc1)c2cccc3-c4ccccc4Cc23

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.451; 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 · 99240-67-2