Molecule card · MolClass #51823

14727089

14727089: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14727089Mitochondrial Fusion · compound_name
MolClass ID: 51823
InChIKey: XNMJUOWDLYPHCO-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(C)c(N=NC1C(C)=NN(C(N)=S)C1(=O))c(C)c2
Standard InChI: InChI=1S/C14H17N5OS/c1-7-5-8(2)11(9(3)6-7)16-17-12-10(4)18-19(13(12)20)14(15)21/h5-6,12H,1-4H3,(H2,15,21)
Stored Murcko scaffold: [N]1N=CC(N=Nc2ccccc2)[CH]1

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.

47201031#33822
24817161#49208
17388248#51255
14725553#51840

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 115.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.384 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.879; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14727089