Molecule card · MolClass #16322

1968399

1968399: 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: 16322
InChIKey: CQLWMLQRMVVZJZ-UHFFFAOYSA-N
Canonical SMILES: CCN4CCCC4(CN2C(=O)C3C(COC)Nc1ccccc1C3(C2(=O)))
Standard InChI: InChI=1S/C20H23N3O3/c1-3-22-10-6-7-13(22)11-23-19(24)17-14-8-4-5-9-15(14)21-16(12-26-2)18(17)20(23)25/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3
Stored Murcko scaffold: n1cc2cn(cc2c3ccccc13)CC4NCCC4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.341; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1968399