Molecule card · MolClass #10607

941892

941892: 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: 941892HSP90 PPI Inhibition · compound_name
MolClass ID: 10607
InChIKey: JDXTYWIAQLDZER-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(Nc2nc(N)nc(CN1CCCCCC1)n2)
Standard InChI: InChI=1S/C17H24N6O/c1-24-14-9-5-4-8-13(14)19-17-21-15(20-16(18)22-17)12-23-10-6-2-3-7-11-23/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H3,18,19,20,21,22)
Stored Murcko scaffold: n1cnc(nc1Nc2ccccc2)CN3CCCCCC3

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.

900596#10615
900591#10616

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.727; 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 · 941892