Structure of molecule 10993

Molecule card · MolClass #10993

653757

653757: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
653757HSP90 PPI Inhibition · compound_name
851193Antifungal Pump Inhibitors · compound_name
851193Mitochondrial Fusion · compound_name
MolClass ID
10993
InChIKey
XYHIQIZXHBQQCU-UHFFFAOYSA-N
Canonical SMILES
OC(CNc1ccccc1(O))Cn3ccc2ccccc23
Standard InChI
InChI=1S/C17H18N2O2/c20-14(11-18-15-6-2-4-8-17(15)21)12-19-10-9-13-5-1-3-7-16(13)19/h1-10,14,18,20-21H,11-12H2
Stored Murcko scaffold
c1ccc(cc1)NCCCn2ccc3ccccc32

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
57.42 Ų
CDK 2.12 · 2026-08-19
Molecular weight
282.338 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.288
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 · 653757

  • Antifungal Pump Inhibitors

    Dataset #18 · 851193

  • Mitochondrial Fusion

    Dataset #19 · 851193