Molecule card · MolClass #10347

2579543

2579543: 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: 2579543HSP90 PPI Inhibition · compound_name
3716801Mitochondrial Fusion · compound_name
MolClass ID: 10347
InChIKey: VGQMPOWAAUIHET-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c2nnc(o2)SCc3cc(C)cc(C)c3
Standard InChI: InChI=1S/C18H18N2O2S/c1-12-8-13(2)10-14(9-12)11-23-18-20-19-17(22-18)15-4-6-16(21-3)7-5-15/h4-10H,11H2,1-3H3
Stored Murcko scaffold: n1nc(oc1SCc2ccccc2)-c3ccccc3

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.

3239070#10123
889945#10631
750584#10722
750580#10723
653057#11004
649758#11060
656138#11247
14723718#51884
7976450#51961

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.878; 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 · 2579543
Mitochondrial Fusion
Dataset #19 · 3716801