Molecule card · MolClass #41496

7975781

7975781: 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: 7975781Mitochondrial Fusion · compound_name
MolClass ID: 41496
InChIKey: ZHUPCSQDXOASKM-YBEGLDIGSA-N
Canonical SMILES: Cc1ccc(cc1)N2CN=C4N(C2)C(=O)C(=Cc3ccccn3)S4
Standard InChI: InChI=1S/C18H16N4OS/c1-13-5-7-15(8-6-13)21-11-20-18-22(12-21)17(23)16(24-18)10-14-4-2-3-9-19-14/h2-10H,11-12H2,1H3/b16-10-
Stored Murcko scaffold: n1ccccc1C=C2SC3=NCN(c4ccccc4)CN3[CH]2

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.

858226#40414
859479#44943

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 336.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.3; 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 · 7975781