Molecule card · MolClass #30814

859633

859633: 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: 859633Antifungal Pump Inhibitors · compound_name
859633Mitochondrial Fusion · compound_name
MolClass ID: 30814
InChIKey: APHVYXJZVANHDP-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1=C(C)Oc2c(F)c(F)c(F)c(F)c2(C1(=O))
Standard InChI: InChI=1S/C13H8F4O4/c1-3-20-13(19)5-4(2)21-12-6(11(5)18)7(14)8(15)9(16)10(12)17/h3H2,1-2H3
Stored Murcko scaffold: O1C=C[CH]c2ccccc12

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 304.194 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.836; 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 · 859633
Mitochondrial Fusion
Dataset #19 · 859633