Molecule card · MolClass #51778

14728528

14728528: 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: 14728528Mitochondrial Fusion · compound_name
MolClass ID: 51778
InChIKey: NLYMFKXKPZBKBZ-QBOPWXIISA-N
Canonical SMILES: CC(CCN2CCc3nc(c1ccccc1)c(cc3(C2))c4ccccc4)=NOCC(C)C(OCc5ccccc5)C(C)C
Standard InChI: InChI=1S/C38H45N3O2/c1-28(2)38(42-27-31-14-8-5-9-15-31)29(3)26-43-40-30(4)20-22-41-23-21-36-34(25-41)24-35(32-16-10-6-11-17-32)37(39-36)33-18-12-7-13-19-33/h5-19,24,28-29,38H,20-23,25-27H2,1-4H3/b40-30+/t29-,38-/m1/s1
Stored Murcko scaffold: N(OCCCOCc1ccccc1)=CCCN2Cc3cc(-c4ccccc4)c(nc3CC2)-c5ccccc5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 575.784 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.358; 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 · 14728528