Molecule card · MolClass #47550

3713181

3713181: 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: 3713181Mitochondrial Fusion · compound_name
MolClass ID: 47550
InChIKey: MMFOBPJHQQGEQT-UHFFFAOYSA-N
Canonical SMILES: CN5C(=O)C=3C(CC(=O)N1CCc2ccccc2(C1))C(=O)NC=3N(Cc4ccccc4)C5(=O)
Standard InChI: InChI=1S/C25H24N4O4/c1-27-24(32)21-19(13-20(30)28-12-11-17-9-5-6-10-18(17)15-28)23(31)26-22(21)29(25(27)33)14-16-7-3-2-4-8-16/h2-10,19H,11-15H2,1H3,(H,26,31)
Stored Murcko scaffold: [N]1[CH]C2=C(N[CH]C2C[CH]N3Cc4ccccc4CC3)N([CH]1)Cc5ccccc5

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.483 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.146; 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 · 3713181