Structure of molecule 41241

Molecule card · MolClass #41241

24786492

24786492: 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
24786492Mitochondrial Fusion · compound_name
MolClass ID
41241
InChIKey
NDTLYUBXPSNCLO-UHFFFAOYSA-N
Canonical SMILES
Cc4cc(CN(C)C(=O)CC3C(=O)NCCN3(CC(c1ccccc1)c2ccccc2))on4
Standard InChI
InChI=1S/C26H30N4O3/c1-19-15-22(33-28-19)17-29(2)25(31)16-24-26(32)27-13-14-30(24)18-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,15,23-24H,13-14,16-18H2,1-2H3,(H,27,32)
Stored Murcko scaffold
n1oc(cc1)C[N][CH]CC2[CH]NCCN2CC(c3ccccc3)c4ccccc4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
78.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
446.542 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.581
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 · 24786492