Molecule card · MolClass #16627

1709102

1709102: 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: 16627
InChIKey: WVGZKGBOQHPLTR-UHFFFAOYSA-N
Canonical SMILES: CC(=O)NC2(C)(CCC1(C)(CC2(C)(C(C)=NC1(C)(C))))
Standard InChI: InChI=1S/C16H28N2O/c1-11-15(6)10-14(5,13(3,4)17-11)8-9-16(15,7)18-12(2)19/h8-10H2,1-7H3,(H,18,19)
Stored Murcko scaffold: N1=CC2CCCC(C1)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.

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 264.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.165; 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 · 1709102