Molecule card · MolClass #42216

862396

862396: 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: 862396Mitochondrial Fusion · compound_name
MolClass ID: 42216
InChIKey: IIRBMVZBKDFZFS-UHFFFAOYSA-N
Canonical SMILES: CCCN2C(=O)C5(c1ccccc12)(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N5(CCCN4CCOCC4))
Standard InChI: InChI=1S/C27H31N3O6/c1-3-11-29-20-8-5-4-7-19(20)27(26(29)34)22(23(31)21-10-9-18(2)36-21)24(32)25(33)30(27)13-6-12-28-14-16-35-17-15-28/h4-5,7-10,32H,3,6,11-17H2,1-2H3
Stored Murcko scaffold: [N]1[CH]C2(C(=C[CH]N2CCCN3CCOCC3)[CH]c4occc4)c5ccccc15

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.

863213#42193
863490#42208

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.553 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.093; 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 · 862396