Molecule card · MolClass #43256

14726168

14726168: 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: 14726168Mitochondrial Fusion · compound_name
MolClass ID: 43256
InChIKey: JAHWIZMBXJXWMQ-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(no1)NC(=O)C5C6C(=O)N(CC2CCCO2)C(C(=O)NCc3ccccc3)C46(C=CC5(C)(O4))
Standard InChI: InChI=1S/C27H30N4O6/c1-16-13-19(30-36-16)29-23(32)20-21-25(34)31(15-18-9-6-12-35-18)22(27(21)11-10-26(20,2)37-27)24(33)28-14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18,20-22H,6,9,12,14-15H2,1-2H3,(H,28,33)(H,29,30,32)
Stored Murcko scaffold: n1occc1N[CH]C2C3OC4(C=C3)C([CH]NCc5ccccc5)N([CH]C24)CC6OCCC6

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 123 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 506.551 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.722; 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 · 14726168