Molecule card · MolClass #47585

14732149

14732149: 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: 14732149Mitochondrial Fusion · compound_name
MolClass ID: 47585
InChIKey: NIMSXQAZHIZCMW-AQTBWJFISA-N
Canonical SMILES: COc1cccc(c1)N4C(=O)NC(=O)C(=CNC3=C(C)N(C)N(c2ccccc2)C3(=O))C4(=O)
Standard InChI: InChI=1S/C23H21N5O5/c1-14-19(22(31)28(26(14)2)15-8-5-4-6-9-15)24-13-18-20(29)25-23(32)27(21(18)30)16-10-7-11-17(12-16)33-3/h4-13,24H,1-3H3,(H,25,29,32)/b18-13-
Stored Murcko scaffold: c1ccc(cc1)N2[CH]N[CH]C(=CNC3=CNN([CH]3)c4ccccc4)[CH]2

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.

858269#46252
14732148#47275

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.952; 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 · 14732149