Molecule card · MolClass #18227

1372144

1372144: 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: 18227
InChIKey: HEVSAZDNJFDDDR-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)n(n1)C(=O)C2CC=CCC2(C(=O)O)
Standard InChI: InChI=1S/C13H16N2O3/c1-8-7-9(2)15(14-8)12(16)10-5-3-4-6-11(10)13(17)18/h3-4,7,10-11H,5-6H2,1-2H3,(H,17,18)
Stored Murcko scaffold: n1cccn1[CH]C2CC=CCC2

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 248.278 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.093; 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 · 1372144