Molecule card · MolClass #5613

6098-45-9

6098-45-9: 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: 5613
InChIKey: ZKKLGAMCIKRQDW-UHFFFAOYSA-N
Canonical SMILES: CC(=O)N(OC(=O)c1ccccc1)c4ccc3c(Cc2ccccc23)c4
Standard InChI: InChI=1S/C22H17NO3/c1-15(24)23(26-22(25)16-7-3-2-4-8-16)19-11-12-21-18(14-19)13-17-9-5-6-10-20(17)21/h2-12,14H,13H2,1H3
Stored Murcko scaffold: [N](O[CH]c1ccccc1)c2ccc3-c4ccccc4Cc3c2

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.798; 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 · 6098-45-9
Ames Categorization
Dataset #6 · 6098-45-9