Molecule card · MolClass #43212

3716637

3716637: 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: 3716637Mitochondrial Fusion · compound_name
MolClass ID: 43212
InChIKey: WDRTZQYOQPZFIO-UHFFFAOYSA-N
Canonical SMILES: CCCCN(C(=O)CN1C(=O)C2CC=CCC2(C1(=O)))C3=C(N)N(CCC)C(=O)NC3(=O)
Standard InChI: InChI=1S/C21H29N5O5/c1-3-5-11-24(16-17(22)25(10-4-2)21(31)23-18(16)28)15(27)12-26-19(29)13-8-6-7-9-14(13)20(26)30/h6-7,13-14H,3-5,8-12,22H2,1-2H3,(H,23,28,31)
Stored Murcko scaffold: [N]1[CH]N[CH]C([N][CH]CN2[CH]C3CC=CCC3[CH]2)=C1

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.486 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.296; 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 · 3716637