Molecule card · MolClass #36810

14742467

14742467: 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: 14742467Mitochondrial Fusion · compound_name
MolClass ID: 36810
InChIKey: HWKYPXMEMPTAHC-UHFFFAOYSA-N
Canonical SMILES: COC2(N=C(N)C1(C#N)(C(NC(C)=CC12(C#N))c3ccccc3))(OC)
Standard InChI: InChI=1S/C18H19N5O2/c1-12-9-16(10-19)17(11-20,15(21)23-18(16,24-2)25-3)14(22-12)13-7-5-4-6-8-13/h4-9,14,22H,1-3H3,(H2,21,23)
Stored Murcko scaffold: N1=CC2C(C=CNC2c3ccccc3)C1

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.

14742416#28318
858555#38039
14742418#39366

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.468; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14742467