Molecule card · MolClass #18193

3198646

3198646: 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: 18193
InChIKey: MSXPSNDSSMJJME-UHFFFAOYSA-N
Canonical SMILES: COc5c6occc6(cc4C(=O)C2C(COc1cc3OCOc3(cc12))Oc45)
Standard InChI: InChI=1S/C20H12O7/c1-22-20-18-9(2-3-23-18)4-11-17(21)16-10-5-13-14(26-8-25-13)6-12(10)24-7-15(16)27-19(11)20/h2-6H,7-8H2,1H3
Stored Murcko scaffold: o1ccc2cc3[CH]C4=C(Oc3cc12)COc5cc6OCOc6cc54

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.306 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.219; 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 · 3198646