Molecule card · MolClass #27952

24811726

24811726: 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: 24811726Antifungal Pump Inhibitors · compound_name
24811726Mitochondrial Fusion · compound_name
MolClass ID: 27952
InChIKey: FCHMZRHAOHUABF-BOPFTXTBSA-N
Canonical SMILES: CCc2ccccc2(NN=C(C)C1=C(O)C=C(C)OC1(=O))
Standard InChI: InChI=1S/C16H18N2O3/c1-4-12-7-5-6-8-13(12)18-17-11(3)15-14(19)9-10(2)21-16(15)20/h5-9,18-19H,4H2,1-3H3/b17-11-
Stored Murcko scaffold: N(=CC=1[CH]OC=CC1)Nc2ccccc2

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.

17410115#38907
24820124#39928
24820780#47915

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.681; 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 · 24811726
Mitochondrial Fusion
Dataset #19 · 24811726