Molecule card · MolClass #17662

3123283

3123283: 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: 17662
InChIKey: ARDPYWKEGGPWJL-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(CCC(=O)NCCc1cn2ccccc2(n1))cc3
Standard InChI: InChI=1S/C19H21N3O2/c1-24-17-8-5-15(6-9-17)7-10-19(23)20-12-11-16-14-22-13-3-2-4-18(22)21-16/h2-6,8-9,13-14H,7,10-12H2,1H3,(H,20,23)
Stored Murcko scaffold: n1c2ccccn2cc1CCN[CH]CCc3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 323.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.213; 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 · 3123283