Molecule card · MolClass #15075

2069598

2069598: 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: 15075
InChIKey: KITQDZFSOKQGAX-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2NC(C)OC(=O)c2(c1)
Standard InChI: InChI=1S/C10H9NO2/c1-6-3-4-9-8(5-6)10(12)13-7(2)11-9/h3-5H,1-2H3
Stored Murcko scaffold: N1=CO[CH]c2ccccc12

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.

2069770#17320
14726270#38878

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 17.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 175.184 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.357; 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.

Auto-fluorescence Prediction
Dataset #13 · 2069598