Molecule card · MolClass #38253

17387706

17387706: 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: 17387706Mitochondrial Fusion · compound_name
MolClass ID: 38253
InChIKey: GEISVKREEAULSR-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1cccc(c1)[N+](=O)[O-])C24(CC3CC(C2)CC(C3)(C4)n5cnc(n5)[N+](=O)[O-])
Standard InChI: InChI=1S/C19H20N6O5/c26-16(21-14-2-1-3-15(5-14)24(27)28)18-6-12-4-13(7-18)9-19(8-12,10-18)23-11-20-17(22-23)25(29)30/h1-3,5,11-13H,4,6-10H2,(H,21,26)
Stored Murcko scaffold: n1cnn(c1)C23CC4CC(CC([CH]Nc5ccccc5)(C4)C2)C3

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.

17408536#37745
22413467#38006
4250658#39017
17387930#40138
17387221#40210
17387353#40962
17386187#40979
17387863#40983
24781387#40991
22414418#45098

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.775; 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 · 17387706