Structure of molecule 39372

Molecule card · MolClass #39372

863271

863271: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
863271Mitochondrial Fusion · compound_name
MolClass ID
39372
InChIKey
NKBSAVIPKRSEKM-KORDQABASA-N
Canonical SMILES
Cc1ccc(cc1)N2C(=O)C4C(C2(=O))C5c6ccccc6(C=CN5(C4(C(=O)c3ccco3)))
Standard InChI
InChI=1S/C26H20N2O4/c1-15-8-10-17(11-9-15)28-25(30)20-21(26(28)31)23(24(29)19-7-4-14-32-19)27-13-12-16-5-2-3-6-18(16)22(20)27/h2-14,20-23H,1H3/t20-,21+,22?,23-/m0/s1
Stored Murcko scaffold
o1cccc1[CH]C2N3C=Cc4ccccc4C3C5[CH]N([CH]C25)c6ccccc6

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
70.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
424.449 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.385
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 · 863271