Molecule card · MolClass #10616

900591

900591: 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: 900591HSP90 PPI Inhibition · compound_name
MolClass ID: 10616
InChIKey: XHOVLENLNHKFLW-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(Nc2nc(N)nc(CN1CCCCCC1)n2)c(C)c3
Standard InChI: InChI=1S/C18H26N6/c1-13-7-8-15(14(2)11-13)20-18-22-16(21-17(19)23-18)12-24-9-5-3-4-6-10-24/h7-8,11H,3-6,9-10,12H2,1-2H3,(H3,19,20,21,22,23)
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.

941892#10607
900596#10615

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.475; 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 · 900591