Molecule card · MolClass #51479

14741748

14741748: 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: 14741748Mitochondrial Fusion · compound_name
MolClass ID: 51479
InChIKey: VLLPFACDDINSOD-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCNc2cc(C)nc3c(c1ccccc1)c(C)nn23
Standard InChI: InChI=1S/C19H24N4/c1-13(2)10-11-20-17-12-14(3)21-19-18(15(4)22-23(17)19)16-8-6-5-7-9-16/h5-9,12-13,20H,10-11H2,1-4H3
Stored Murcko scaffold: n1cccn2ncc(-c3ccccc3)c12

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.

2061924#16293
3026610#16911
49668773#31684
24805960#32745
24812765#33030
CCN(CC)CCNC1=CC(C)=Nc2n1nc(C)c2c1ccc(Cl)cc1#151731

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 42.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.125; 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 · 14741748