Structure of molecule 25470

Molecule card · MolClass #25470

103535182

103535182: 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
103535182Liver Toxcicity · compound_name
MolClass ID
25470
InChIKey
ATEBXHFBFRCZMA-VXTBVIBXSA-N
Canonical SMILES
COC1C=COC5(C)(Oc6c(C)c(O)c4C(=O)C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1(C))=C3NC2(CCN(CC2)CC(C)C)N=C3c4c6(C5(=O)))
Standard InChI
InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1
Stored Murcko scaffold
N1=c2c(NC13CCNCC3)c4cc5ccc6OC(OC=CCCCCCCCCC=CC=C[CH]N4)[CH]c6c52

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
5
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
205.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
847.006 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.588
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 · 103535182