Structure of molecule 8358

Molecule card · MolClass #8358

87679-37-6

87679-37-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
103558689Liver Toxcicity · compound_name
MolClass ID
8358
InChIKey
VXFJYXUZANRPDJ-WTNASJBWSA-N
Canonical SMILES
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N3C(CC2CCCCC23)C(O)=O
Standard InChI
InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1
Stored Murcko scaffold
c1ccc(cc1)CCCNC[CH]N2CCC3CCCCC23

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
11
CDK 2.12 · 2026-08-19
Topological polar surface area
95.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
430.538 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.454
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.

  • Ames Categorization

    Dataset #6 · 87679-37-6

  • Liver Toxcicity

    Dataset #17 · 103558689