Molecule card · MolClass #11057

649968

649968: 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: 649968HSP90 PPI Inhibition · compound_name
MolClass ID: 11057
InChIKey: ZVQQEKYPCGZFJW-UHFFFAOYSA-N
Canonical SMILES: CC(C)c2nnc(NC(=O)c1cnc(C)cn1)s2
Standard InChI: InChI=1S/C11H13N5OS/c1-6(2)10-15-16-11(18-10)14-9(17)8-5-12-7(3)4-13-8/h4-6H,1-3H3,(H,14,16,17)
Stored Murcko scaffold: n1nc(sc1)N[CH]c2nccnc2

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.

786355#10696
655687#10973
650511#11048

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 263.32 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.949; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 649968