Molecule card · MolClass #47257

24834775

24834775: 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: 24834775Mitochondrial Fusion · compound_name
MolClass ID: 47257
InChIKey: CRGBVCZPCRHMLB-UHFFFAOYSA-N
Canonical SMILES: CC(C)N(C(C)C)C(=O)CN1C=Nc2cc(ccc2(C1(=O)))[N+](=O)[O-]
Standard InChI: InChI=1S/C16H20N4O4/c1-10(2)19(11(3)4)15(21)8-18-9-17-14-7-12(20(23)24)5-6-13(14)16(18)22/h5-7,9-11H,8H2,1-4H3
Stored Murcko scaffold: n1cnc2ccccc2c1

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.

tiacrilast#1239
491-36-1#5552
2121738#11648
3652425#12336
3652455#12341
1913396#12451
1913398#14855
1776236#14872
1012560#14933
1617513#15158
1928355#15520
1372546#15589
1923411#15698
3022969#16441
1914970#16556
1976918#16992
2063800#17370
1487990#18169
17386614#26175
22405127#29736

View all molecules with this scaffold →

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.355 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.811; 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 · 24834775