Structure of molecule 25476

Molecule card · MolClass #25476

103164548

103164548: 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
103164548Liver Toxcicity · compound_name
MolClass ID
25476
InChIKey
QFJCIRLUMZQUOT-HPLJOQBZSA-N
Canonical SMILES
COC2CC1CCC(C)C(O)(O1)C(=O)C(=O)N4CCCCC4(C(=O)OC(CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C2(C))C(C)CC3CCC(O)C(C3)OC)
Standard InChI
InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
Stored Murcko scaffold
O1[CH]C2N([CH][CH]C3OC(CCC=CC=CC=CCCC[CH]CCC=CC[CH]CC1CCC4CCCCC4)CCC3)CCCC2

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
14
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
195.43 Ų
CDK 2.12 · 2026-08-19
Molecular weight
914.174 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.321
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 · 103164548