Molecule card · MolClass #49447

24801068

24801068: 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: 24801068Mitochondrial Fusion · compound_name
MolClass ID: 49447
InChIKey: BDBVEOYSSZFSPG-UHFFFAOYSA-N
Canonical SMILES: CCCCCN3C(=O)C(C(=O)Nc1ccccc1S(N)(=O)=O)=C(O)c2ccccc23
Standard InChI: InChI=1S/C21H23N3O5S/c1-2-3-8-13-24-16-11-6-4-9-14(16)19(25)18(21(24)27)20(26)23-15-10-5-7-12-17(15)30(22,28)29/h4-7,9-12,25H,2-3,8,13H2,1H3,(H,23,26)(H2,22,28,29)
Stored Murcko scaffold: n1cc([CH]Nc2ccccc2)cc3ccccc13

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.

7976488#51948
4258099#52088
856728#52397
COc1cc(Cl)ccc1NC(=O)C1=C(O)c2ccccc2N(CC=C)C1=O#152395

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.858; 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 · 24801068