Molecule card · MolClass #42027

17407002

17407002: 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: 17407002Mitochondrial Fusion · compound_name
MolClass ID: 42027
InChIKey: IXEPKFWSWNUOEB-GEOCHTMWSA-N
Canonical SMILES: NC(=O)C(Cc2cc1ccccc1s2)NC(=O)C7CC3(CC(=NO3)c4cccc(c4)NC(=O)C5CCC(=O)N5)(CN7(C(=O)c6ccccc6))
Standard InChI: InChI=1S/C36H34N6O6S/c37-32(44)27(17-25-16-23-9-4-5-12-30(23)49-25)40-34(46)29-19-36(20-42(29)35(47)21-7-2-1-3-8-21)18-28(41-48-36)22-10-6-11-24(15-22)38-33(45)26-13-14-31(43)39-26/h1-12,15-16,26-27,29H,13-14,17-20H2,(H2,37,44)(H,38,45)(H,39,43)(H,40,46)/t26-,27-,29-,36?/m0/s1
Stored Murcko scaffold: N=1OC2(CC1c3cccc(c3)N[CH]C4N[CH]CC4)CN([CH]c5ccccc5)C([CH]NCCc6sc7ccccc7c6)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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 200.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 678.759 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.702; 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 · 17407002