Structure of molecule 41533

Molecule card · MolClass #41533

24799359

24799359: 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
24799359Mitochondrial Fusion · compound_name
MolClass ID
41533
InChIKey
QBBHDVZDZZJPPU-UHFFFAOYSA-N
Canonical SMILES
CC(C)N1CCN(CC1(CCO))Cc2nc(oc2(C))c3cccs3
Standard InChI
InChI=1S/C18H27N3O2S/c1-13(2)21-8-7-20(11-15(21)6-9-22)12-16-14(3)23-18(19-16)17-5-4-10-24-17/h4-5,10,13,15,22H,6-9,11-12H2,1-3H3
Stored Murcko scaffold
n1c(occ1CN2CCNCC2)-c3sccc3

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
80.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
349.493 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.39
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 · 24799359