Molecule card · MolClass #41861

14733394

14733394: 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: 14733394Mitochondrial Fusion · compound_name
MolClass ID: 41861
InChIKey: VDBBPQMURZMOSW-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc4OC(=O)c2cnn(CC(=O)N(CCN(C)C)Cc1ccco1)c2c4(c3)
Standard InChI: InChI=1S/C22H24N4O4/c1-15-6-7-19-17(11-15)21-18(22(28)30-19)12-23-26(21)14-20(27)25(9-8-24(2)3)13-16-5-4-10-29-16/h4-7,10-12H,8-9,13-14H2,1-3H3
Stored Murcko scaffold: n1cc2[CH]Oc3ccccc3-c2n1C[CH][N]Cc4occc4

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.

24813662#32167
17401843#43159
7969286#44462

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.118; 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 · 14733394