Molecule card · MolClass #9906

5310527

5310527: 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: 5310527HSP90 PPI Inhibition · compound_name
MolClass ID: 9906
InChIKey: ZZTOBJZJCFAUNW-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(no1)NC(=O)CSc3ccc4nnc(c2ccccn2)n4(n3)
Standard InChI: InChI=1S/C16H13N7O2S/c1-10-8-12(22-25-10)18-14(24)9-26-15-6-5-13-19-20-16(23(13)21-15)11-4-2-3-7-17-11/h2-8H,9H2,1H3,(H,18,22,24)
Stored Murcko scaffold: n1nc(-c2ncccc2)n3nc(SC[CH]Nc4nocc4)ccc13

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.319; 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 · 5310527