Molecule card · MolClass #32127

14729270

14729270: 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: 14729270Antifungal Pump Inhibitors · compound_name
14729270Mitochondrial Fusion · compound_name
MolClass ID: 32127
InChIKey: XSXVLPQGBWGWDB-UHFFFAOYSA-N
Canonical SMILES: NNC(=O)C=2CC(CNc1ncc(cc1Cl)C(F)(F)F)ON=2
Standard InChI: InChI=1S/C11H11ClF3N5O2/c12-7-1-5(11(13,14)15)3-17-9(7)18-4-6-2-8(20-22-6)10(21)19-16/h1,3,6H,2,4,16H2,(H,17,18)(H,19,21)
Stored Murcko scaffold: N=1OC(CC1)CNc2ncccc2

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.

24817624#40500
24819238#45737
24817675#45809

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.686 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.342; 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 · 14729270
Mitochondrial Fusion
Dataset #19 · 14729270