Molecule card · MolClass #11081

648545

648545: 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: 648545HSP90 PPI Inhibition · compound_name
846163Mitochondrial Fusion · compound_name
MolClass ID: 11081
InChIKey: UGCOQLKJLIKWCT-UHFFFAOYSA-N
Canonical SMILES: CCCCOC(=O)CSc1nnc(o1)c2ccc(cc2Cl)Cl
Standard InChI: InChI=1S/C14H14Cl2N2O3S/c1-2-3-6-20-12(19)8-22-14-18-17-13(21-14)10-5-4-9(15)7-11(10)16/h4-5,7H,2-3,6,8H2,1H3
Stored Murcko scaffold: n1nc(oc1)-c2ccccc2

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.

1731558#10492
1970325#16605
1984155#17564
1942403#18302
3712512#31537
7974006#31675
22404888#34916
22405028#43862
14743777#45933

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.245 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.676; 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 · 648545
Mitochondrial Fusion
Dataset #19 · 846163