Molecule card · MolClass #10030

3241124

3241124: 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: 3241124HSP90 PPI Inhibition · compound_name
4246832Mitochondrial Fusion · compound_name
MolClass ID: 10030
InChIKey: USSZMXRIRGKQLU-UHFFFAOYSA-N
Canonical SMILES: Cc2oc(C)c3C=4OC(N)=C(C#N)C(c1ccc(cc1)SC)C=4(C=CC(=O)c23)
Standard InChI: InChI=1S/C22H18N2O3S/c1-11-18-17(25)9-8-15-20(13-4-6-14(28-3)7-5-13)16(10-23)22(24)27-21(15)19(18)12(2)26-11/h4-9,20H,24H2,1-3H3
Stored Murcko scaffold: o1cc2[CH]C=CC3=C(OC=CC3c4ccccc4)c2c1

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.

864213#28331
864045#38709
864292#39423

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.457 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.559; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 3241124
Mitochondrial Fusion
Dataset #19 · 4246832