Molecule card · MolClass #52220

4240720

4240720: 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: 4240720Mitochondrial Fusion · compound_name
MolClass ID: 52220
InChIKey: YJTBZAIQVCAIKI-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(Nc1cccc(c1)C(F)(F)F)n3nc(C)nc3(n2)
Standard InChI: InChI=1S/C14H12F3N5/c1-8-6-12(22-13(18-8)19-9(2)21-22)20-11-5-3-4-10(7-11)14(15,16)17/h3-7,20H,1-2H3
Stored Murcko scaffold: n1cnn2c1nccc2Nc3ccccc3

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.

1987152#14901
1266738#15089
ZINC06821551#23579
7968957#28467
7966841#32360
7965398#32964
7968025#47854

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.274 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.412; 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 · 4240720