Molecule card · MolClass #9927

5307954

5307954: 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: 5307954HSP90 PPI Inhibition · compound_name
MolClass ID: 9927
InChIKey: UFMAKVSTVCPSKG-UHFFFAOYSA-N
Canonical SMILES: O=C1CCc2cc(ccc2(N1))S(=O)(=O)N3CCC(CC3)C(=O)NCc4ccccn4
Standard InChI: InChI=1S/C21H24N4O4S/c26-20-7-4-16-13-18(5-6-19(16)24-20)30(28,29)25-11-8-15(9-12-25)21(27)23-14-17-3-1-2-10-22-17/h1-3,5-6,10,13,15H,4,7-9,11-12,14H2,(H,23,27)(H,24,26)
Stored Murcko scaffold: n1ccccc1CN[CH]C2CCN(Sc3ccc4N[CH]CCc4c3)CC2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.293; 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 · 5307954