Structure of molecule 37110

Molecule card · MolClass #37110

17511641

17511641: 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
17511641Mitochondrial Fusion · compound_name
MolClass ID
37110
InChIKey
ZURRJBURTJNBNL-OHTSDLOESA-N
Canonical SMILES
CC4(C)(N=C(c1ccccc1)C3C(c2ccc(cc2)[N+](=O)[O-])N34)
Standard InChI
InChI=1S/C18H17N3O2/c1-18(2)19-15(12-6-4-3-5-7-12)17-16(20(17)18)13-8-10-14(11-9-13)21(22)23/h3-11,16-17H,1-2H3/t16?,17-,20?/m1/s1
Stored Murcko scaffold
N1=C(c2ccccc2)C3N(C1)C3c4ccccc4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
58.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
307.347 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.793
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 · 17511641