Structure of molecule 13802

Molecule card · MolClass #13802

1965316

1965316: 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
13802
InChIKey
WEMWXXJMGGSPCU-JXHXKRKBSA-N
Canonical SMILES
COC4OCC1(C)(C3C4(CCC2C(CO)C(CO)C(C)C(CN1(C(=O)OC(C)(C)C))=C23))
Standard InChI
InChI=1S/C24H39NO6/c1-13-16-9-25(22(28)31-23(2,3)4)24(5)12-30-21(29-6)15-8-7-14(19(16)20(15)24)18(11-27)17(13)10-26/h13-15,17-18,20-21,26-27H,7-12H2,1-6H3/t13-,14?,15+,17?,18?,20+,21?,24+/m0/s1
Stored Murcko scaffold
[N]1CC2=C3C(CCC2)CCC4COCC1C34

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
88.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
437.57 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.3
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 · 1965316