Molecule card · MolClass #49104

24826214

24826214: 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: 24826214Mitochondrial Fusion · compound_name
MolClass ID: 49104
InChIKey: FETDVWAKLVFMDM-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(NC(Nc2cccc1cnccc12)=S)c(C)c3
Standard InChI: InChI=1S/C18H17N3S/c1-12-6-7-16(13(2)10-12)20-18(22)21-17-5-3-4-14-11-19-9-8-15(14)17/h3-11H,1-2H3,(H2,20,21,22)
Stored Murcko scaffold: n1ccc2c(c1)cccc2N[CH]Nc3ccccc3

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.

24827987#49106
24825718#49126
24827446#49233
24828124#49241
22411523#49934
22409877#49996
22406905#50112

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.934; 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 · 24826214