Molecule card · MolClass #7718

6358-85-6

6358-85-6: 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: 7718
InChIKey: GNCOVOVCHIHPHP-HVMBLDELSA-N
Canonical SMILES: CC(=O)C(N=Nc1ccc(cc1Cl)c3ccc(N=NC(C(C)=O)C(=O)Nc2ccccc2)c(c3)Cl)C(=O)Nc4ccccc4
Standard InChI: InChI=1S/C32H26Cl2N6O4/c1-19(41)29(31(43)35-23-9-5-3-6-10-23)39-37-27-15-13-21(17-25(27)33)22-14-16-28(26(34)18-22)38-40-30(20(2)42)32(44)36-24-11-7-4-8-12-24/h3-18,29-30H,1-2H3,(H,35,43)(H,36,44)/b39-37+,40-38+
Stored Murcko scaffold: N(=NC[CH]Nc1ccccc1)c2ccc(cc2)-c3ccc(N=NC[CH]Nc4ccccc4)cc3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 629.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.828; 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 · 6358-85-6