Molecule card · MolClass #40324

17408871

17408871: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 17408871Mitochondrial Fusion · compound_name
MolClass ID: 40324
InChIKey: IKTDMTTUDKIFPX-UHFFFAOYSA-N
Canonical SMILES: COc2ccc(cc2(Cn1cc(cn1)[N+](=O)[O-]))C4C(C#N)=C(N)OC=3c5ccccc5(OC(=O)C=34)
Standard InChI: InChI=1S/C24H17N5O6/c1-33-18-7-6-13(8-14(18)11-28-12-15(10-27-28)29(31)32)20-17(9-25)23(26)35-22-16-4-2-3-5-19(16)34-24(30)21(20)22/h2-8,10,12,20H,11,26H2,1H3
Stored Murcko scaffold: n1cccn1Cc2cccc(c2)C3C=COC=4c5ccccc5O[CH]C43

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: 5; 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: 155.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.349; 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 · 17408871