Molecule card · MolClass #35618

4265262

4265262: 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: 4265262Mitochondrial Fusion · compound_name
MolClass ID: 35618
InChIKey: CYBSIOFCVKMIET-UHFFFAOYSA-N
Canonical SMILES: N#CCSc3nnc2ccc1ccccc1n23
Standard InChI: InChI=1S/C12H8N4S/c13-7-8-17-12-15-14-11-6-5-9-3-1-2-4-10(9)16(11)12/h1-6H,8H2
Stored Murcko scaffold: n1nc2ccc3ccccc3n2c1

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.

24826783#26504
3712446#32316
14725436#36283
14723707#36707
14740737#36860
14725665#37547
CN(C)C(=O)CSc1nnc2C=C(C)c3ccccc3n12#151470

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 240.285 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.11; 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 · 4265262