Molecule card · MolClass #41429

859750

859750: 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: 859750Mitochondrial Fusion · compound_name
MolClass ID: 41429
InChIKey: MIBRHCDNEYTWIC-UHFFFAOYSA-N
Canonical SMILES: CC4=C(NC(=O)CSC=2NC(=O)CC(c1ccccc1(F))C=2(C#N))C(=O)N(c3ccccc3)N4(C)
Standard InChI: InChI=1S/C25H22FN5O3S/c1-15-23(25(34)31(30(15)2)16-8-4-3-5-9-16)28-22(33)14-35-24-19(13-27)18(12-21(32)29-24)17-10-6-7-11-20(17)26/h3-11,18H,12,14H2,1-2H3,(H,28,33)(H,29,32)
Stored Murcko scaffold: S(C1=CC(c2ccccc2)C[CH]N1)C[CH]NC3=CNN([CH]3)c4ccccc4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.203; 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 · 859750