Molecule card · MolClass #10944

659309

659309: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 659309HSP90 PPI Inhibition · compound_name
857960Mitochondrial Fusion · compound_name
MolClass ID: 10944
InChIKey: WZYFUROSSURMGZ-UHFFFAOYSA-N
Canonical SMILES: CCCCCCn3c(N)c(C(=O)NCCN1CCOCC1)c2nc4ccccc4(nc23)
Standard InChI: InChI=1S/C23H32N6O2/c1-2-3-4-7-11-29-21(24)19(23(30)25-10-12-28-13-15-31-16-14-28)20-22(29)27-18-9-6-5-8-17(18)26-20/h5-6,8-9H,2-4,7,10-16,24H2,1H3,(H,25,30)
Stored Murcko scaffold: n1c2ccccc2nc3c1[nH]cc3[CH]NCCN4CCOCC4

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.

1917188#10480
1912725#10481

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.604; 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 · 659309
Mitochondrial Fusion
Dataset #19 · 857960