Molecule card · MolClass #44838

24799990

24799990: 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: 24799990Mitochondrial Fusion · compound_name
MolClass ID: 44838
InChIKey: WQNZIABETCPWFC-UHFFFAOYSA-N
Canonical SMILES: CCN(Cc1cnn(C)c1)C(=O)CC3C(=O)NCCN3(Cc2cccc(OC)c2(OC))
Standard InChI: InChI=1S/C22H31N5O4/c1-5-26(14-16-12-24-25(2)13-16)20(28)11-18-22(29)23-9-10-27(18)15-17-7-6-8-19(30-3)21(17)31-4/h6-8,12-13,18H,5,9-11,14-15H2,1-4H3,(H,23,29)
Stored Murcko scaffold: n1cc(c[nH]1)C[N][CH]CC2[CH]NCCN2Cc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.535; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24799990