Molecule card · MolClass #30727

850295

850295: 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: 850295Antifungal Pump Inhibitors · compound_name
850295Mitochondrial Fusion · compound_name
MolClass ID: 30727
InChIKey: HERIVCXLGXXCBZ-UHFFFAOYSA-N
Canonical SMILES: COCc3cc(O)n2c(nnc2(c1ccccc1(OC)))n3
Standard InChI: InChI=1S/C14H14N4O3/c1-20-8-9-7-12(19)18-13(16-17-14(18)15-9)10-5-3-4-6-11(10)21-2/h3-7,19H,8H2,1-2H3
Stored Murcko scaffold: n1nc(-c2ccccc2)n3cccnc13

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.287 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.718; 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.

Antifungal Pump Inhibitors
Dataset #18 · 850295
Mitochondrial Fusion
Dataset #19 · 850295