Structure of molecule 44245

Molecule card · MolClass #44245

24816800

24816800: 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
24816800Mitochondrial Fusion · compound_name
MolClass ID
44245
InChIKey
DSSBSISVWHTNRE-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C=3CC(c2cccc(OC)c2(OC))N(N=3)C(=O)CSC5=NN4CCCC(=O)N=C4S5
Standard InChI
InChI=1S/C26H27N5O5S2/c1-34-17-11-9-16(10-12-17)19-14-20(18-6-4-7-21(35-2)24(18)36-3)31(28-19)23(33)15-37-26-29-30-13-5-8-22(32)27-25(30)38-26/h4,6-7,9-12,20H,5,8,13-15H2,1-3H3
Stored Murcko scaffold
N=1[CH]CCCN2N=C(SC12)SC[CH]N3N=C(c4ccccc4)CC3c5ccccc5

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
155.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
553.656 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.738
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 · 24816800