Molecule card · MolClass #9886

5360191

5360191: 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

Imported compound names: 5360191HSP90 PPI Inhibition · compound_name
MolClass ID: 9886
InChIKey: FRVYAXVAAPPAOV-NYMLMHFISA-L
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)N=Nc3ccc(cc3(C))c6ccc(NN=C5C(=O)C=Cc4cc(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/h4-21,40H,1-3H3,(H,43,44,45)(H,46,47,48)/p-2/b39-38+,41-37+
Stored Murcko scaffold: N(=Nc1ccc(cc1)-c2ccc(cc2)NN=C3[CH]C=Cc4ccccc34)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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 249.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 784.839 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.326; 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.

HSP90 PPI Inhibition
Dataset #9 · 5360191