Molecule card · MolClass #43447

14729660

14729660: 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: 14729660Mitochondrial Fusion · compound_name
MolClass ID: 43447
InChIKey: DRQRBFOUKVMRKM-QGOAFFKASA-N
Canonical SMILES: CC4=C(NC=C2C(=O)NC(=O)N(Cc1ccccc1)C2(=O))C(=O)N(c3ccccc3)N4(C)
Standard InChI: InChI=1S/C23H21N5O4/c1-15-19(22(31)28(26(15)2)17-11-7-4-8-12-17)24-13-18-20(29)25-23(32)27(21(18)30)14-16-9-5-3-6-10-16/h3-13,24H,14H2,1-2H3,(H,25,29,32)/b18-13+
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.

14742191#43220
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: 431.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.181; 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 · 14729660