Molecule card · MolClass #39923

17511407

17511407: 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: 17511407Mitochondrial Fusion · compound_name
MolClass ID: 39923
InChIKey: BLQNRBGOEUKMMQ-UHFFFAOYSA-N
Canonical SMILES: Cn1nc(c(c1(C(=O)NCCO))[N+](=O)[O-])C(C)(C)C
Standard InChI: InChI=1S/C11H18N4O4/c1-11(2,3)9-7(15(18)19)8(14(4)13-9)10(17)12-5-6-16/h16H,5-6H2,1-4H3,(H,12,17)
Stored Murcko scaffold: n1ccc[nH]1

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.

LOPAC 01028#657
Betazole hydrochloride#1862
11957593#9452
3120002#14803
1911959#16292
2061230#16673
1943210#17206
ZINC31013328#23540
ZINC26511548#23704
ZINC22285238#23822
R304-0004#24588
103406649#25275
3711533#25684
26727523#25868
24824386#25918
24818543#26149
24821096#26256
24802869#26340
3712913#26924
26725696#27290

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 270.285 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.451; 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 · 17511407