Molecule card · MolClass #39691

17407232

17407232: 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: 17407232Mitochondrial Fusion · compound_name
MolClass ID: 39691
InChIKey: BJUFSCGJJGYZNG-MUEJSNBNSA-N
Canonical SMILES: NC(=O)C1(CC1)NC(=O)C6CC2(CC(=NO2)c3cccc(c3)NC(=O)C4CCC(=O)N4)(CN6(C(=O)c5ccccc5))
Standard InChI: InChI=1S/C29H30N6O6/c30-27(40)29(11-12-29)33-25(38)22-15-28(16-35(22)26(39)17-5-2-1-3-6-17)14-21(34-41-28)18-7-4-8-19(13-18)31-24(37)20-9-10-23(36)32-20/h1-8,13,20,22H,9-12,14-16H2,(H2,30,40)(H,31,37)(H,32,36)(H,33,38)/t20-,22-,28?/m0/s1
Stored Murcko scaffold: N=1OC2(CC1c3cccc(c3)N[CH]C4N[CH]CC4)CN([CH]c5ccccc5)C([CH]NC6CC6)C2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 172.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.586 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.627; 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 · 17407232