Molecule card · MolClass #17971

3027137

3027137: 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: 17971
InChIKey: KIJCWKOKCKBKFC-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc2OCN(Cc2(c1))C3CCCCC3
Standard InChI: InChI=1S/C16H22N2O2/c1-12(19)17-14-7-8-16-13(9-14)10-18(11-20-16)15-5-3-2-4-6-15/h7-9,15H,2-6,10-11H2,1H3,(H,17,19)
Stored Murcko scaffold: O1c2ccccc2CN(C1)C3CCCCC3

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: 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: 41.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 274.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.185; 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 · 3027137