Molecule card · MolClass #17339

1986860

1986860: 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: 17339
InChIKey: MJDAYBZGMRKIIL-UHFFFAOYSA-N
Canonical SMILES: CC(C)c1cc(no1)C(=O)NCc2ccco2
Standard InChI: InChI=1S/C12H14N2O3/c1-8(2)11-6-10(14-17-11)12(15)13-7-9-4-3-5-16-9/h3-6,8H,7H2,1-2H3,(H,13,15)
Stored Murcko scaffold: n1occc1[CH]NCc2occc2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 234.252 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.321; 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 · 1986860