Molecule card · MolClass #9970

3246414

3246414: 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: 3246414HSP90 PPI Inhibition · compound_name
MolClass ID: 9970
InChIKey: BBBZZDRRJUPEIV-UHFFFAOYSA-N
Canonical SMILES: CN(C)S(=O)(=O)c1ccc(cc1)Nc2ccc(O)c3C(=O)c4c(O)ccc(c4(C(=O)c23))[N+](=O)[O-]
Standard InChI: InChI=1S/C22H17N3O8S/c1-24(2)34(32,33)12-5-3-11(4-6-12)23-13-7-9-15(26)19-17(13)21(28)18-14(25(30)31)8-10-16(27)20(18)22(19)29/h3-10,23,26-27H,1-2H3
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
272572#11178

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 175.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.453 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.488; 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 · 3246414