Molecule card · MolClass #18134

2064494

2064494: 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: 18134
InChIKey: MFQQOHOCWWUWCJ-WIFNYZSTSA-N
Canonical SMILES: COC(C(=O)N1C(=O)OC(C)(C)C1(C(C)C))C2OC(=CCCCO)C=CC2(=O)
Standard InChI: InChI=1S/C20H29NO7/c1-12(2)17-20(3,4)28-19(25)21(17)18(24)16(26-5)15-14(23)10-9-13(27-15)8-6-7-11-22/h8-10,12,15-17,22H,6-7,11H2,1-5H3/b13-8-/t15-,16+,17+/m1/s1
Stored Murcko scaffold: O1[CH]N([CH]CC2O[CH]C=C[CH]2)CC1

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.448 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.393; 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 · 2064494