Molecule card · MolClass #8764

1694-09-3

1694-09-3: 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: 8764
InChIKey: IHZXTIBMKNSJCJ-UHFFFAOYSA-O
Canonical SMILES: CCN(Cc1cccc(c1)S(=O)(=O)O)c2ccc(cc2)C(c3ccc(cc3)N(C)C)=C4C=CC(C=C4)=[N+](CC)Cc5cccc(c5)S(=O)(=O)O
Standard InChI: InChI=1S/C39H41N3O6S2/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48)/p+1
Stored Murcko scaffold: c1ccc(cc1)C(c2ccc(cc2)NCc3ccccc3)=C4C=CC(C=C4)=[NH+]Cc5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 712.901 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.256; 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 · 1694-09-3