Molecule card · MolClass #15747

1918795

1918795: 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: 15747
InChIKey: WSEKNAHCWLTFAL-GPPKENNISA-N
Canonical SMILES: COc3ccc2c(CCC1CC(=CC=CN(C)C)C(=O)C=C12)c3
Standard InChI: InChI=1S/C20H23NO2/c1-21(2)10-4-5-16-11-14-6-7-15-12-17(23-3)8-9-18(15)19(14)13-20(16)22/h4-5,8-10,12-14H,6-7,11H2,1-3H3/b10-4+,16-5-
Stored Murcko scaffold: c1ccc2c(c1)C3=C[CH][CH]CC3CC2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 309.403 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.193; 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 · 1918795