Molecule card · MolClass #49660

24789510

24789510: 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: 24789510Mitochondrial Fusion · compound_name
MolClass ID: 49660
InChIKey: NJFAWKDEUTVGFG-UHFFFAOYSA-N
Canonical SMILES: COc4ccc(NC(N1CCN(CC1)C(c2ccccc2)c3ccccc3)=S)c(c4)OC
Standard InChI: InChI=1S/C26H29N3O2S/c1-30-22-13-14-23(24(19-22)31-2)27-26(32)29-17-15-28(16-18-29)25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,19,25H,15-18H2,1-2H3,(H,27,32)
Stored Murcko scaffold: c1ccc(cc1)N[CH]N2CCN(CC2)C(c3ccccc3)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.

24802724#49446
O=C(Nc1ccccc1)N1CCN(CC1)C(c1ccccc1)c1ccccc1#154616

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 69.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.594 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.132; 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 · 24789510