Molecule card · MolClass #43237

4243209

4243209: 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: 4243209Mitochondrial Fusion · compound_name
MolClass ID: 43237
InChIKey: SOAMLPOMGYDZDT-UHFFFAOYSA-N
Canonical SMILES: CC4=CC(=O)N5N=C(N1CCCC(C1)C(=O)NCCCN2CCc3ccccc3(C2))SC5(=N4)
Standard InChI: InChI=1S/C24H30N6O2S/c1-17-14-21(31)30-23(26-17)33-24(27-30)29-12-4-8-20(16-29)22(32)25-10-5-11-28-13-9-18-6-2-3-7-19(18)15-28/h2-3,6-7,14,20H,4-5,8-13,15-16H2,1H3,(H,25,32)
Stored Murcko scaffold: N=1C=C[CH]N2N=C(SC12)N3CCCC([CH]NCCCN4Cc5ccccc5CC4)C3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.601 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.408; 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 · 4243209