Structure of molecule 49456

Molecule card · MolClass #49456

24801420

24801420: 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
24801420Mitochondrial Fusion · compound_name
MolClass ID
49456
InChIKey
BPADMUDPNVXFJF-UHFFFAOYSA-O
Canonical SMILES
C[n+]3c1ccccc1n2N=C(CSc23)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C
Standard InChI
InChI=1S/C24H29N3OS/c1-23(2,3)16-12-15(13-17(21(16)28)24(4,5)6)18-14-29-22-26(7)19-10-8-9-11-20(19)27(22)25-18/h8-13H,14H2,1-7H3/p+1
Stored Murcko scaffold
N1=C(c2ccccc2)CSc3[nH+]c4ccccc4n13

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
66.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
408.581 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.475
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 · 24801420