Structure of molecule 49173

Molecule card · MolClass #49173

24819418

24819418: 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
24819418Mitochondrial Fusion · compound_name
MolClass ID
49173
InChIKey
YWLNLOBROCLLKK-UHFFFAOYSA-N
Canonical SMILES
CC1CN(CC(C)N1)c2ccc(c(c2)NCCOc3ccccc3(C))[N+](=O)[O-]
Standard InChI
InChI=1S/C21H28N4O3/c1-15-6-4-5-7-21(15)28-11-10-22-19-12-18(8-9-20(19)25(26)27)24-13-16(2)23-17(3)14-24/h4-9,12,16-17,22-23H,10-11,13-14H2,1-3H3
Stored Murcko scaffold
O(c1ccccc1)CCNc2cccc(c2)N3CCNCC3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
79.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
384.473 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.024
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 · 24819418