Molecule card · MolClass #42014

17503828

17503828: 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: 17503828Mitochondrial Fusion · compound_name
MolClass ID: 42014
InChIKey: JIPMAJYWEQFPSK-MJGOQNOKSA-N
Canonical SMILES: Cc1ccc(cc1)N4C(=O)C5NN=C(C(=O)CCN2C(=O)c3ccccc3(C2(=O)))C5(C4(=O))
Standard InChI: InChI=1S/C23H18N4O5/c1-12-6-8-13(9-7-12)27-22(31)17-18(24-25-19(17)23(27)32)16(28)10-11-26-20(29)14-4-2-3-5-15(14)21(26)30/h2-9,17,19,25H,10-11H2,1H3/t17-,19+/m1/s1
Stored Murcko scaffold: N=1NC2[CH]N([CH]C2C1[CH]CCn3cc4ccccc4c3)c5ccccc5

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.

17503920#42003
17505279#42009
17503918#43434

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.486; 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 · 17503828