Molecule card · MolClass #17172

1932947

1932947: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 17172
InChIKey: YASWDHBJEDWKDS-UHFFFAOYSA-N
Canonical SMILES: CC3(C)(C2CCC3(C)(C(=O)N(CN1CCCCC1)C2(=O)))
Standard InChI: InChI=1S/C16H26N2O2/c1-15(2)12-7-8-16(15,3)14(20)18(13(12)19)11-17-9-5-4-6-10-17/h12H,4-11H2,1-3H3
Stored Murcko scaffold: [CH]1N([CH]C2CCC1C2)CN3CCCCC3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.945; 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 · 1932947