Molecule card · MolClass #7670

6459-94-5

6459-94-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 7670
InChIKey: SIGHAVOYMKYMPO-VJETXLNASA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)N=Nc3ccc(cc3(C))c6ccc(N=Nc5c(O)ccc4cc(cc(c45)S(=O)(=O)O)S(=O)(=O)O)c(C)c6
Standard InChI: InChI=1S/C37H30N4O10S3/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48)/b39-38+,41-40+
Stored Murcko scaffold: N(=Nc1ccc(cc1)-c2ccc(N=Nc3cccc4ccccc34)cc2)c5ccc(OSc6ccccc6)cc5

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 246.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 786.855 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.263; 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 · 6459-94-5