Structure of molecule 25052

Molecule card · MolClass #25052

124976359

124976359: 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

Imported compound names
124976359Liver Toxcicity · compound_name
MolClass ID
25052
InChIKey
NXJOCELNFPGKIV-ARHXXGKOSA-N
Canonical SMILES
CC7OC(OC5CCC4(C)(C(CCC1C4(CCC2(C)(C(CCC12(O))C=3C=CC(=O)OC=3)))=C5))C(O)C(O)C7(OC6OC(CO)C(O)C(O)C6(O))
Standard InChI
InChI=1S/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17-,20-,21+,22-,23+,24+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-/m0/s1
Stored Murcko scaffold
O1[CH]C=CC(=C1)C2CCC3C2CCC4C5C(=CC(OC6OCC(OC7OCCCC7)CC6)CC5)CCC43

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
13
CDK 2.12 · 2026-08-19
Hydrogen bond donors
7
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
204.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
692.792 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.184
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.

  • Liver Toxcicity

    Dataset #17 · 124976359