Structure of molecule 10599

Molecule card · MolClass #10599

965780

965780: 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
965780HSP90 PPI Inhibition · compound_name
3714431Mitochondrial Fusion · compound_name
MolClass ID
10599
InChIKey
XLWXOSLOBRAEOJ-UHFFFAOYSA-N
Canonical SMILES
O=C(Nc1ccccc1N2CCCCC2)c3ccccc3(F)
Standard InChI
InChI=1S/C18H19FN2O/c19-15-9-3-2-8-14(15)18(22)20-16-10-4-5-11-17(16)21-12-6-1-7-13-21/h2-5,8-11H,1,6-7,12-13H2,(H,20,22)
Stored Murcko scaffold
c1ccc(cc1)[CH]Nc2ccccc2N3CCCCC3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
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
32.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
298.355 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.347
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 · 965780

  • Mitochondrial Fusion

    Dataset #19 · 3714431