Molecule card · MolClass #51302

17386012

17386012: 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: 17386012Mitochondrial Fusion · compound_name
MolClass ID: 51302
InChIKey: KLWZESGQEIBCFF-JFLMPSFJSA-N
Canonical SMILES: Cc1cc(C)cc(c1)n3c(C)cc(C=NNC(=O)CN(c2c(C)cccc2(C))S(C)(=O)=O)c3(C)
Standard InChI: InChI=1S/C26H32N4O3S/c1-17-11-18(2)13-24(12-17)30-21(5)14-23(22(30)6)15-27-28-25(31)16-29(34(7,32)33)26-19(3)9-8-10-20(26)4/h8-15H,16H2,1-7H3,(H,28,31)/b27-15+
Stored Murcko scaffold: N(=Cc1ccn(c1)-c2ccccc2)N[CH]CNc3ccccc3

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.

No other molecules currently have this stored scaffold.

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.624 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.947; 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 · 17386012