Molecule card · MolClass #40646

24786898

24786898: 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: 24786898Mitochondrial Fusion · compound_name
MolClass ID: 40646
InChIKey: GBQQFYGFAGYPFV-UHFFFAOYSA-N
Canonical SMILES: CC(=O)NC3=NN(C(C)=O)C2(C(=O)N(C(C)=O)c1ccc(C)cc12)S3
Standard InChI: InChI=1S/C16H16N4O4S/c1-8-5-6-13-12(7-8)16(14(24)19(13)10(3)22)20(11(4)23)18-15(25-16)17-9(2)21/h5-7H,1-4H3,(H,17,18,21)
Stored Murcko scaffold: N=1[N]C2(SC1)[CH][N]c3ccccc32

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.

26659087#27267
24780642#39224
17408580#39779
17403247#40625
17504552#40703

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.389 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.747; 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 · 24786898