Molecule card · MolClass #10896

663006

663006: 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: 663006HSP90 PPI Inhibition · compound_name
MolClass ID: 10896
InChIKey: RRQOFQSYFGVBKU-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)NC(=O)CSc3nnc(c2ccccn2)n3(N)
Standard InChI: InChI=1S/C16H16N6O2S/c1-24-12-7-5-11(6-8-12)19-14(23)10-25-16-21-20-15(22(16)17)13-4-2-3-9-18-13/h2-9H,10,17H2,1H3,(H,19,23)
Stored Murcko scaffold: n1nc([nH]c1SC[CH]Nc2ccccc2)-c3ncccc3

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.

1264902#10531
662890#10899
662430#10904
662316#10911

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.342; 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 · 663006