Structure of molecule 40661

Molecule card · MolClass #40661

24811406

24811406: 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
24811406Mitochondrial Fusion · compound_name
MolClass ID
40661
InChIKey
CZKAVWOTGBJDLU-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)C(=O)NC2(N=C(N=C2(N))c3ccccc3)C(Cl)Cl
Standard InChI
InChI=1S/C18H16Cl2N4O/c1-11-7-9-13(10-8-11)15(25)24-18(16(19)20)17(21)22-14(23-18)12-5-3-2-4-6-12/h2-10,16H,1H3,(H,24,25)(H2,21,22,23)
Stored Murcko scaffold
N1=CC(N=C1c2ccccc2)N[CH]c3ccccc3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
79.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
375.252 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.788
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 · 24811406