Molecule card · MolClass #40572

4255910

4255910: 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: 4255910Mitochondrial Fusion · compound_name
MolClass ID: 40572
InChIKey: HABCFNMWUZLDHU-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1c(C#N)c(cn1(C))C(C)(C)C
Standard InChI: InChI=1S/C12H17N3O/c1-8(16)14-11-9(6-13)10(7-15(11)5)12(2,3)4/h7H,1-5H3,(H,14,16)
Stored Murcko scaffold: c1cc[nH]c1

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.

541-59-3#3150
96-54-8#3984
1193-54-0#4208
109-97-7#6341
1072-83-9#6449
158366-45-1#8244
158366-46-2#8342
109-97-7#8660
1072-83-9#8800
HMDB00245#24082
HMDB04145#24133
49647912#27645
24787292#28144
14720629#29301
26665316#30417
26670110#30874
24810962#30956
4243035#31605
4250834#33152
14745049#35241

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 219.283 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.071; 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 · 4255910