Molecule card · MolClass #18115

2065391

2065391: 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: 18115
InChIKey: MRVWSKDEQCQJJJ-SZMVWBNQSA-N
Canonical SMILES: C=CCOC(=O)Oc1ccc2NC(CC(=O)OCC)C3OC(C)(C)OC3(c2(c1))
Standard InChI: InChI=1S/C20H25NO7/c1-5-9-25-19(23)26-12-7-8-14-13(10-12)17-18(28-20(3,4)27-17)15(21-14)11-16(22)24-6-2/h5,7-8,10,15,17-18,21H,1,6,9,11H2,2-4H3/t15-,17-,18-/m0/s1
Stored Murcko scaffold: O1COC2CNc3ccccc3C12

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.216; 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 · 2065391