Molecule card · MolClass #44875

24813840

24813840: 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: 24813840Mitochondrial Fusion · compound_name
MolClass ID: 44875
InChIKey: NNTAIXPTPPJDPC-UPFYTXMWSA-N
Canonical SMILES: CCc1cccc(c1)NC=2C=NN(C(=O)C=2Cl)C45(CC3CC(CC(CC(=O)O)(C3)C4)C5)
Standard InChI: InChI=1S/C24H28ClN3O3/c1-2-15-4-3-5-18(7-15)27-19-13-26-28(22(31)21(19)25)24-10-16-6-17(11-24)9-23(8-16,14-24)12-20(29)30/h3-5,7,13,16-17,27H,2,6,8-12,14H2,1H3,(H,29,30)/t16-,17+,23?,24?
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
24813646#47708

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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24813840