Molecule card · MolClass #44506

4244976

4244976: 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: 4244976Mitochondrial Fusion · compound_name
MolClass ID: 44506
InChIKey: URPUVROJQAALHF-UHFFFAOYSA-N
Canonical SMILES: CC(=O)N2CCc1cc(ccc12)S(=O)(=O)CCC(=O)NC4=C(C)N(C)N(c3ccccc3)C4(=O)
Standard InChI: InChI=1S/C24H26N4O5S/c1-16-23(24(31)28(26(16)3)19-7-5-4-6-8-19)25-22(30)12-14-34(32,33)20-9-10-21-18(15-20)11-13-27(21)17(2)29/h4-10,15H,11-14H2,1-3H3,(H,25,30)
Stored Murcko scaffold: [N]1c2ccc(SCC[CH]NC3=CNN([CH]3)c4ccccc4)cc2CC1

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: 9; 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: 115.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.554 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.168; 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 · 4244976