Molecule card · MolClass #10824

665710

665710: 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: 665710HSP90 PPI Inhibition · compound_name
864464Mitochondrial Fusion · compound_name
MolClass ID: 10824
InChIKey: JWXZAZJAQCQOEP-UHFFFAOYSA-N
Canonical SMILES: OCCN3C(=O)C=1Oc4ccc(cc4(C(=O)C=1C3(c2cccc(c2)Br)))Cl
Standard InChI: InChI=1S/C19H13BrClNO4/c20-11-3-1-2-10(8-11)16-15-17(24)13-9-12(21)4-5-14(13)26-18(15)19(25)22(16)6-7-23/h1-5,8-9,16,23H,6-7H2
Stored Murcko scaffold: [N]1[CH]C=2Oc3ccccc3[CH]C2C1c4ccccc4

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.

864761#39390
864854#43451
864301#44035
7965894#44818
864194#46841
7968467#46935
862463#48305

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.668 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.168; 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 · 665710
Mitochondrial Fusion
Dataset #19 · 864464