Structure of molecule 10963

Molecule card · MolClass #10963

656325

656325: 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
656325HSP90 PPI Inhibition · compound_name
853665Antifungal Pump Inhibitors · compound_name
853665Mitochondrial Fusion · compound_name
MolClass ID
10963
InChIKey
ZENVMJXTRMFQHI-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)C(C)n2c(cc1c2(cc(C)s1))C(=O)OCC
Standard InChI
InChI=1S/C15H19NO4S/c1-5-19-14(17)10(4)16-11-7-9(3)21-13(11)8-12(16)15(18)20-6-2/h7-8,10H,5-6H2,1-4H3
Stored Murcko scaffold
s1ccc2[nH]ccc12

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
85.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
309.382 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.741
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 · 656325

  • Antifungal Pump Inhibitors

    Dataset #18 · 853665

  • Mitochondrial Fusion

    Dataset #19 · 853665