Structure of molecule 51560

Molecule card · MolClass #51560

14736111

14736111: 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
14736111Mitochondrial Fusion · compound_name
MolClass ID
51560
InChIKey
DTDGVQCCNJPUAD-UHFFFAOYSA-N
Canonical SMILES
CC(C)C1Cc3c(CO1)sc4NC(N(Cc2ccccc2)C(=O)c34)=S
Standard InChI
InChI=1S/C19H20N2O2S2/c1-11(2)14-8-13-15(10-23-14)25-17-16(13)18(22)21(19(24)20-17)9-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3,(H,20,24)
Stored Murcko scaffold
O1Cc2sc3N[CH]N([CH]c3c2CC1)Cc4ccccc4

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
101.9 Ų
CDK 2.12 · 2026-08-19
Molecular weight
372.507 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.33
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 · 14736111