Structure of molecule 34066

Molecule card · MolClass #34066

22413474

22413474: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
22413474Antifungal Pump Inhibitors · compound_name
22413474Mitochondrial Fusion · compound_name
MolClass ID
34066
InChIKey
MWWDEKSSNZNSFJ-SFVWDYPZSA-N
Canonical SMILES
COc1cccc(c1)C2C(C)C3(CCN2(C))(OCCO3)
Standard InChI
InChI=1S/C16H23NO3/c1-12-15(13-5-4-6-14(11-13)18-3)17(2)8-7-16(12)19-9-10-20-16/h4-6,11-12,15H,7-10H2,1-3H3/t12-,15?/m0/s1
Stored Murcko scaffold
O1CCOC12CCNC(c3ccccc3)C2

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
30.93 Ų
CDK 2.12 · 2026-08-19
Molecular weight
277.359 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.172
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 22413474

  • Mitochondrial Fusion

    Dataset #19 · 22413474