Molecule card · MolClass #38858

17406947

17406947: 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: 17406947Mitochondrial Fusion · compound_name
MolClass ID: 38858
InChIKey: MDFISQVGMPXMSN-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)N3C(C)=Nc2c(ccs2)C3(=O)
Standard InChI: InChI=1S/C14H12N2OS/c1-9-4-3-5-11(8-9)16-10(2)15-13-12(14(16)17)6-7-18-13/h3-8H,1-2H3
Stored Murcko scaffold: N1=CN([CH]c2ccsc12)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.

24796591#32251
17406790#33602
17406884#38867

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 256.324 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.738; 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 · 17406947