Molecule card · MolClass #47708

24813646

24813646: 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: 24813646Mitochondrial Fusion · compound_name
MolClass ID: 47708
InChIKey: FVNYRNADUNTVPI-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc(cc1)NC=2C=NN(C(=O)C=2Cl)C45(CC3CC(CC(CC(=O)O)(C3)C4)C5)
Standard InChI: InChI=1S/C24H28ClN3O3/c1-2-15-3-5-18(6-4-15)27-19-13-26-28(22(31)21(19)25)24-10-16-7-17(11-24)9-23(8-16,14-24)12-20(29)30/h3-6,13,16-17,27H,2,7-12,14H2,1H3,(H,29,30)
Stored Murcko scaffold: N1=CC(=C[CH]N1C23CC4CC(CC(C4)C2)C3)Nc5ccccc5

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.

14731599#28317
14737617#44424
14732705#44853
24813840#44875

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 441.951 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.603; 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 · 24813646