Molecule card · MolClass #48837

4247212

4247212: 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: 4247212Mitochondrial Fusion · compound_name
MolClass ID: 48837
InChIKey: CLMITHKNQUAEQC-UHFFFAOYSA-N
Canonical SMILES: CCCCN(CC)CCCNC(=O)CC1Nc2ccccc2(NC1(=O))
Standard InChI: InChI=1S/C19H30N4O2/c1-3-5-12-23(4-2)13-8-11-20-18(24)14-17-19(25)22-16-10-7-6-9-15(16)21-17/h6-7,9-10,17,21H,3-5,8,11-14H2,1-2H3,(H,20,24)(H,22,25)
Stored Murcko scaffold: c1ccc2NC[CH]Nc2c1

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.

24795538#28507
7970720#42374

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.659; 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 · 4247212