Molecule card · MolClass #49256

24814872

24814872: 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: 24814872Mitochondrial Fusion · compound_name
MolClass ID: 49256
InChIKey: AUAKAMVNKLOKLR-HYARGMPZSA-N
Canonical SMILES: CC(C)C(=O)N3CCN(CCN=Cc1c(C)nn(c1(O))c2ccc(cc2)[N+](=O)[O-])CC3
Standard InChI: InChI=1S/C21H28N6O4/c1-15(2)20(28)25-12-10-24(11-13-25)9-8-22-14-19-16(3)23-26(21(19)29)17-4-6-18(7-5-17)27(30)31/h4-7,14-15,29H,8-13H2,1-3H3/b22-14+
Stored Murcko scaffold: n1cc(C=NCCN2CC[N]CC2)cn1-c3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.486 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.975; 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 · 24814872