Structure of molecule 48399

Molecule card · MolClass #48399

17506359

17506359: 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
17506359Mitochondrial Fusion · compound_name
MolClass ID
48399
InChIKey
MNFWQASJLJPACM-VKAVYKQESA-N
Canonical SMILES
O=C4NC(=O)N(Cc1ccccc1)C(=O)C4(=CN3CCCc2ccccc23)
Standard InChI
InChI=1S/C21H19N3O3/c25-19-17(14-23-12-6-10-16-9-4-5-11-18(16)23)20(26)24(21(27)22-19)13-15-7-2-1-3-8-15/h1-5,7-9,11,14H,6,10,12-13H2,(H,22,25,27)/b17-14-
Stored Murcko scaffold
c1ccc(cc1)CN2[CH]N[CH]C([CH]2)=CN3c4ccccc4CCC3

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
6
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
69.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
361.395 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.015
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 · 17506359