Molecule card · MolClass #39826

14732467

14732467: 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: 14732467Mitochondrial Fusion · compound_name
MolClass ID: 39826
InChIKey: MRXNDZGLIVZYFX-PGGKNCGUSA-N
Canonical SMILES: O=C5C6C1C=CC(C2CC12)C6(C(=O)N5(N=Cc3ccc(o3)c4ccc(cc4[N+](=O)[O-])Cl))
Standard InChI: InChI=1S/C22H16ClN3O5/c23-10-1-3-14(17(7-10)26(29)30)18-6-2-11(31-18)9-24-25-21(27)19-12-4-5-13(16-8-15(12)16)20(19)22(25)28/h1-7,9,12-13,15-16,19-20H,8H2/b24-9+
Stored Murcko scaffold: N(=Cc1oc(cc1)-c2ccccc2)N3[CH]C4C([CH]3)C5C=CC4C6CC56

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.

14734030#39827
22404124#40527

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.833 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.301; 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 · 14732467