Molecule card · MolClass #37970

14740775

14740775: 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: 14740775Mitochondrial Fusion · compound_name
MolClass ID: 37970
InChIKey: YKKXDXRQZZCTGJ-UHFFFAOYSA-N
Canonical SMILES: CCN1CNC(N(C1)c2cc(C)ccc2(C))=S
Standard InChI: InChI=1S/C13H19N3S/c1-4-15-8-14-13(17)16(9-15)12-7-10(2)5-6-11(12)3/h5-7H,4,8-9H2,1-3H3,(H,14,17)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]NCNC2

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.

3025419#15293
ZINC12363527#23485
17506009#27398
17505932#29469
14740774#38276
17505952#38338
17505923#40165
17505926#41386

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 249.377 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.377; 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 · 14740775