Molecule card · MolClass #37120

24810157

24810157: 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: 24810157Mitochondrial Fusion · compound_name
MolClass ID: 37120
InChIKey: HFXVWKTTZVPCDT-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c3nnn(c1nonc1(N))c3(c2ccc(cc2)Cl)
Standard InChI: InChI=1S/C13H11ClN6O3/c1-2-22-13(21)9-10(7-3-5-8(14)6-4-7)20(19-16-9)12-11(15)17-23-18-12/h3-6H,2H2,1H3,(H2,15,17)
Stored Murcko scaffold: n1nn(-c2nonc2)c(c1)-c3ccccc3

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.

4245246#35704
4250495#36024
7973242#36719
14737477#37083
24809889#37117
24810784#37118
4250041#37568
24781340#37826

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.718 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.288; 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 · 24810157