Molecule card · MolClass #11178

272572

272572: 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: 272572HSP90 PPI Inhibition · compound_name
MolClass ID: 11178
InChIKey: LHSBZAWDPSTOEY-UHFFFAOYSA-N
Canonical SMILES: Nc2c(cc(Nc1cccc(c1)S(N)(=O)=O)c3C(=O)c4ccccc4(C(=O)c23))S(O)(=O)=O
Standard InChI: InChI=1S/C20H15N3O7S2/c21-18-15(32(28,29)30)9-14(23-10-4-3-5-11(8-10)31(22,26)27)16-17(18)20(25)13-7-2-1-6-12(13)19(16)24/h1-9,23H,21H2,(H2,22,26,27)(H,28,29,30)
Stored Murcko scaffold: c1ccc(cc1)Nc2cccc3cc4ccccc4cc32

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.

2580-78-1#3195
81-48-1#3858
4947-27-7#5086
4403-90-1#7353
3246414#9970

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 203.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.843; 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 · 272572