Structure of molecule 13859

Molecule card · MolClass #13859

3000701

3000701: 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
13859
InChIKey
ULYHEGOWGUAGFV-FYBDJQFSSA-N
Canonical SMILES
COC6CCCC(OC)C6(C(=O)OC5C(CO)OC(OC)C(OC(=O)C1CC2CCCCC2(N1))C5(OC(=O)C3CC4CCCCC4(N3)))
Standard InChI
InChI=1S/C34H54N2O11/c1-41-24-13-8-14-25(42-2)27(24)33(40)45-28-26(17-37)44-34(43-3)30(47-32(39)23-16-19-10-5-7-12-21(19)36-23)29(28)46-31(38)22-15-18-9-4-6-11-20(18)35-22/h18-30,34-37H,4-17H2,1-3H3/t18?,19?,20?,21?,22?,23?,24?,25?,26-,27?,28-,29+,30-,34+/m1/s1
Stored Murcko scaffold
O1CC(O[CH]C2NC3CCCCC3C2)C(O[CH]C4NC5CCCCC5C4)C(O[CH]C6CCCCC6)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
13
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
160.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
666.801 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.062
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Auto-fluorescence Prediction

    Dataset #13 · 3000701