Molecule card · MolClass #16071

3042266

3042266: 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: 16071
InChIKey: WDGPLFSXIOENRB-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2nccn2(CC(=O)Nc1ccccc1(CC))
Standard InChI: InChI=1S/C16H19N3O3/c1-3-12-7-5-6-8-13(12)18-14(20)11-19-10-9-17-15(19)16(21)22-4-2/h5-10H,3-4,11H2,1-2H3,(H,18,20)
Stored Murcko scaffold: n1ccn(c1)C[CH]Nc2ccccc2

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: 4; 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: 73.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.341 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.488; 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 · 3042266