Molecule card · MolClass #49289

24829705

24829705: 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: 24829705Mitochondrial Fusion · compound_name
MolClass ID: 49289
InChIKey: RYDBWNOTXUWYPC-UHFFFAOYSA-N
Canonical SMILES: CCCCNC(Nc2ccccc2(Cc1ccccc1))=S
Standard InChI: InChI=1S/C18H22N2S/c1-2-3-13-19-18(21)20-17-12-8-7-11-16(17)14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3,(H2,19,20,21)
Stored Murcko scaffold: c1ccc(cc1)Cc2ccccc2

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.796; 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 · 24829705