Molecule card · MolClass #17844

1442608

1442608: 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: 17844
InChIKey: GUJOSGLEORDKLF-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))C2CC(=O)c3cnc(N)nc3(C2)
Standard InChI: InChI=1S/C16H17N3O3/c1-21-14-4-3-9(7-15(14)22-2)10-5-12-11(13(20)6-10)8-18-16(17)19-12/h3-4,7-8,10H,5-6H2,1-2H3,(H2,17,18,19)
Stored Murcko scaffold: n1cnc2c(c1)[CH]CC(c3ccccc3)C2

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.

CCC(=O)Nc1ncc2C(=O)CC(Cc2n1)c1ccccc1Cl#151308

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.325 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.709; 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 · 1442608