Structure of molecule 51018

Molecule card · MolClass #51018

17412573

17412573: 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
17412573Mitochondrial Fusion · compound_name
MolClass ID
51018
InChIKey
FYHJDLFXYHVCBK-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(C(C)C)c(c1)OCCNC(Nc3cccc2ccccc23)=S
Standard InChI
InChI=1S/C23H26N2OS/c1-16(2)19-12-11-17(3)15-22(19)26-14-13-24-23(27)25-21-10-6-8-18-7-4-5-9-20(18)21/h4-12,15-16H,13-14H2,1-3H3,(H2,24,25,27)
Stored Murcko scaffold
O(c1ccccc1)CCN[CH]Nc2cccc3ccccc32

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
65.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
378.532 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.315
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 · 17412573