Molecule card · MolClass #35880

22412166

22412166: 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: 22412166Mitochondrial Fusion · compound_name
MolClass ID: 35880
InChIKey: PWPIGWJNDFXEFO-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)N=NC=2C(=O)NN3C(C)=CC(C)=NC=23
Standard InChI: InChI=1S/C15H15N5O2/c1-9-7-10(2)20-14(16-9)13(15(21)19-20)18-17-11-5-4-6-12(8-11)22-3/h4-8H,1-3H3,(H,19,21)
Stored Murcko scaffold: N(=NC=1[CH]NN2C=CC=NC12)c3ccccc3

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.

5107-0197#24541
22412397#28370
17388564#35914

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 78.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.312 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.114; 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 · 22412166