Structure of molecule 49068

Molecule card · MolClass #49068

24825226

24825226: 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
24825226Mitochondrial Fusion · compound_name
MolClass ID
49068
InChIKey
PTTHOVHGPPERMY-ZUKKLESISA-N
Canonical SMILES
OCc1ccc(cc1)COC2CC(C=C(O2)C(=O)N3CCN(CC3)Cc4ccccc4)c5csc6ccccc56
Standard InChI
InChI=1S/C33H34N2O4S/c36-21-25-10-12-26(13-11-25)22-38-32-19-27(29-23-40-31-9-5-4-8-28(29)31)18-30(39-32)33(37)35-16-14-34(15-17-35)20-24-6-2-1-3-7-24/h1-13,18,23,27,32,36H,14-17,19-22H2/t27-,32+/m1/s1
Stored Murcko scaffold
O1C([CH]N2CCN(Cc3ccccc3)CC2)=CC(c4csc5ccccc54)CC1OCc6ccccc6

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
90.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
554.701 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.131
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 · 24825226