Molecule card · MolClass #36530

17504181

17504181: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 17504181Mitochondrial Fusion · compound_name
MolClass ID: 36530
InChIKey: FRSBTSJFGMLFIB-UHFFFAOYSA-N
Canonical SMILES: C=CCN1CN(CNC1=S)Cc2ccco2
Standard InChI: InChI=1S/C11H15N3OS/c1-2-5-14-9-13(8-12-11(14)16)7-10-4-3-6-15-10/h2-4,6H,1,5,7-9H2,(H,12,16)
Stored Murcko scaffold: [N]1[CH]NCN(C1)Cc2occc2

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.

24782847#27501
17505927#36988

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 237.323 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.747; 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 · 17504181