Molecule card · MolClass #13861

3000699

3000699: 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: 13861
InChIKey: WKIGSGPLQOFLDG-AWCBNPTOSA-N
Canonical SMILES: COC6OC(CO)C(OC(=O)CCC1CCCCC1)C(OC(=O)C2CC3CCCCC3(N2))C6(OC(=O)C4CC5CCCCC5(N4))
Standard InChI: InChI=1S/C34H54N2O9/c1-41-34-31(45-33(40)26-18-22-12-6-8-14-24(22)36-26)30(44-32(39)25-17-21-11-5-7-13-23(21)35-25)29(27(19-37)42-34)43-28(38)16-15-20-9-3-2-4-10-20/h20-27,29-31,34-37H,2-19H2,1H3/t21?,22?,23?,24?,25?,26?,27-,29-,30+,31-,34+/m1/s1
Stored Murcko scaffold: O1CC(O[CH]CCC2CCCCC2)C(O[CH]C3NC4CCCCC4C3)C(O[CH]C5NC6CCCCC6C5)C1

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 634.802 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.07; 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 · 3000699