Structure of molecule 10690

Molecule card · MolClass #10690

791069

791069: 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
791069HSP90 PPI Inhibition · compound_name
7974352Antifungal Pump Inhibitors · compound_name
MolClass ID
10690
InChIKey
HWFYFSNVLANFJX-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)Nc2ccc=4c(c2)=NC3(CCCCC3)[N+]=4([O-])
Standard InChI
InChI=1S/C19H21N3O2/c1-24-16-8-5-14(6-9-16)20-15-7-10-18-17(13-15)21-19(22(18)23)11-3-2-4-12-19/h5-10,13,20H,2-4,11-12H2,1H3
Stored Murcko scaffold
N1=c2cc(ccc2=[NH+]C13CCCCC3)Nc4ccccc4

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
59.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
323.39 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.591
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 · 791069

  • Antifungal Pump Inhibitors

    Dataset #18 · 7974352