Molecule card · MolClass #18074

1949915

1949915: 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: 18074
InChIKey: SCWAILPERVWDOP-UHFFFAOYSA-N
Canonical SMILES: CCNC(=O)N1c2cc(C)ccc2(C(C)=CC1(C)(C))
Standard InChI: InChI=1S/C16H22N2O/c1-6-17-15(19)18-14-9-11(2)7-8-13(14)12(3)10-16(18,4)5/h7-10H,6H2,1-5H3,(H,17,19)
Stored Murcko scaffold: [N]1c2ccccc2C=CC1

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.

26663000#29248
843546#31429
87334096#33239

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: 32.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 258.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.932; 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 · 1949915