Molecule card · MolClass #51380

14745796

14745796: 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: 14745796Mitochondrial Fusion · compound_name
MolClass ID: 51380
InChIKey: MYJSZVZCIZXXGZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)c3ccccc3(NC(NN(Cc1ccccc1)c2ccccc2)=S)
Standard InChI: InChI=1S/C23H25N3S/c1-18(2)21-15-9-10-16-22(21)24-23(27)25-26(20-13-7-4-8-14-20)17-19-11-5-3-6-12-19/h3-16,18H,17H2,1-2H3,(H2,24,25,27)
Stored Murcko scaffold: c1ccc(cc1)N[CH]NN(c2ccccc2)Cc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.048; 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.

Mitochondrial Fusion
Dataset #19 · 14745796