Molecule card · MolClass #18243

1269377

1269377: 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: 18243
InChIKey: UPBMBUBREXTRFS-UHFFFAOYSA-N
Canonical SMILES: Cc1c(ccc2C(CC(=O)Oc12)c3ccccc3)OC4CCCCC4(=O)
Standard InChI: InChI=1S/C22H20O4/c1-14-19(25-20-10-6-5-9-18(20)23)12-11-16-17(13-21(24)26-22(14)16)15-7-3-2-4-8-15/h2-4,7-8,11-13,20H,5-6,9-10H2,1H3
Stored Murcko scaffold: O1[CH]C=C(c2ccccc2)c3ccc(OC4[CH]CCCC4)cc13

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: 43.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.814; 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 · 1269377