Molecule card · MolClass #43220

14742191

14742191: 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: 14742191Mitochondrial Fusion · compound_name
MolClass ID: 43220
InChIKey: WTKCUONKTJEZDR-XDJHFCHBSA-N
Canonical SMILES: CC(NC2=C(C)N(C)N(c1ccccc1)C2(=O))=C4C(=O)NC(=O)N(Cc3ccccc3)C4(=O)
Standard InChI: InChI=1S/C24H23N5O4/c1-15(25-20-16(2)27(3)29(23(20)32)18-12-8-5-9-13-18)19-21(30)26-24(33)28(22(19)31)14-17-10-6-4-7-11-17/h4-13,25H,14H2,1-3H3,(H,26,30,33)/b19-15+
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C(=CN2)NC=C3[CH]N[CH]N([CH]3)Cc4ccccc4

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.

14729660#43447
14740936#44776
14729566#46105

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.471 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.417; 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 · 14742191