Structure of molecule 8423

Molecule card · MolClass #8423

3520-42-1

3520-42-1: 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

MolClass ID
8423
InChIKey
IOOMXAQUNPWDLL-UHFFFAOYSA-O
Canonical SMILES
CCN(CC)c1ccc3c(c1)OC2=CC(C=CC2=C3c4ccc(cc4S(=O)(=O)O)S(=O)(=O)O)=[N+](CC)CC
Standard InChI
InChI=1S/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)/p+1
Stored Murcko scaffold
O1c2ccccc2C(c3ccccc3)=c4ccccc14

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.

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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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
140.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
559.677 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.181
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Ames Categorization

    Dataset #6 · 3520-42-1