Structure of molecule 42982

Molecule card · MolClass #42982

24781327

24781327: 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
24781327Mitochondrial Fusion · compound_name
MolClass ID
42982
InChIKey
BCTVTOXCWOYZDZ-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(ccc1C(=O)C2CCCN(C2)C(=O)CCn3cnnn3)Cl
Standard InChI
InChI=1S/C17H20ClN5O2/c1-12-9-14(18)4-5-15(12)17(25)13-3-2-7-22(10-13)16(24)6-8-23-11-19-20-21-23/h4-5,9,11,13H,2-3,6-8,10H2,1H3
Stored Murcko scaffold
n1ncn(n1)CC[CH]N2CCCC([CH]c3ccccc3)C2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
80.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
361.827 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.636
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 · 24781327