Molecule card · MolClass #17064

1562226

1562226: 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: 17064
InChIKey: JIMCKQMOIJWJJV-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)Oc1ccccc1C3OCC2C(C)C=C(C)C3(C2(C))
Standard InChI: InChI=1S/C20H26O3/c1-5-18(21)23-17-9-7-6-8-15(17)20-19-13(3)10-12(2)16(11-22-20)14(19)4/h6-10,12,14,16,19-20H,5,11H2,1-4H3
Stored Murcko scaffold: O1CC2CC=CC(C2)C1c3ccccc3

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.

6604640#9993
24813809#27968
7974957#36626

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.708; 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 · 1562226