Structure of molecule 11837

Molecule card · MolClass #11837

1000045

1000045: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
103166844Liver Toxcicity · compound_name
MolClass ID
11837
InChIKey
RCINICONZNJXQF-VAZQATRQSA-N
Canonical SMILES
CC(=O)OC5C(=O)C7(C)(C(O)CC1OCC1(OC(C)=O)C7(C(OC(=O)c2ccccc2)C6(O)(CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c4ccccc4)C(C)=C5C6(C)(C))))
Standard InChI
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1
Stored Murcko scaffold
O([CH]c1ccccc1)C2C3CC(=CC(O[CH]CC(N[CH]c4ccccc4)c5ccccc5)C3)C[CH]C6CCC7OCC7C26

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
15
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
221.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
853.908 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.558
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.

  • BetaCell Transdifferentiation

    Dataset #11 · 1000045

  • Liver Toxcicity

    Dataset #17 · 103166844