Structure of molecule 52451

Molecule card · MolClass #52451

852665

852665: 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
852665Mitochondrial Fusion · compound_name
MolClass ID
52451
InChIKey
BCVQJQQTPWRCME-UHFFFAOYSA-N
Canonical SMILES
CCC(c1nnnn1C(C)(C)C)N2CCN(CC2)c3cc(ccc3(C))Cl
Standard InChI
InChI=1S/C19H29ClN6/c1-6-16(18-21-22-23-26(18)19(3,4)5)24-9-11-25(12-10-24)17-13-15(20)8-7-14(17)2/h7-8,13,16H,6,9-12H2,1-5H3
Stored Murcko scaffold
n1n[nH]c(n1)CN2CCN(c3ccccc3)CC2

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
50.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
376.927 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.934
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 · 852665