Molecule card · MolClass #18107

2069316

2069316: 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: 18107
InChIKey: LHVKIJSCPPSLSJ-UHFFFAOYSA-N
Canonical SMILES: COc4c5CCC(C)(C)Oc5(cc3OCC(c1ccc2OCOc2(c1))C(=O)c34)
Standard InChI: InChI=1S/C22H20O6/c1-22(2)7-6-13-16(28-22)9-18-19(21(13)24-3)20(23)14(10-25-18)12-4-5-15-17(8-12)27-11-26-15/h4-5,8-10H,6-7,11H2,1-3H3
Stored Murcko scaffold: O1C=C([CH]c2cc3c(OCCC3)cc12)c4ccc5OCOc5c4

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.391 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.027; 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 · 2069316