Structure of molecule 40557

Molecule card · MolClass #40557

24789754

24789754: 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
24789754Mitochondrial Fusion · compound_name
MolClass ID
40557
InChIKey
VPBPNLCMJVOUIT-UHFFFAOYSA-N
Canonical SMILES
O=C4C=2NCCN=C(c1ccccc1)C=2C(c3cccc(c3)[N+](=O)[O-])N4c5ccccc5
Standard InChI
InChI=1S/C25H20N4O3/c30-25-23-21(22(26-14-15-27-23)17-8-3-1-4-9-17)24(28(25)19-11-5-2-6-12-19)18-10-7-13-20(16-18)29(31)32/h1-13,16,24,27H,14-15H2
Stored Murcko scaffold
N1=C(c2ccccc2)C3=C([CH]N(c4ccccc4)C3c5ccccc5)NCC1

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
87.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
424.452 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.529
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 · 24789754