Structure of molecule 28440

Molecule card · MolClass #28440

22405885

22405885: 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
22405885Antifungal Pump Inhibitors · compound_name
22405885Mitochondrial Fusion · compound_name
MolClass ID
28440
InChIKey
OUAQYQWTAODQIW-GZTJUZNOSA-N
Canonical SMILES
Cc1ccc(cc1)N=CC=C2OC(C)(C)C(C)(C)O2
Standard InChI
InChI=1S/C16H21NO2/c1-12-6-8-13(9-7-12)17-11-10-14-18-15(2,3)16(4,5)19-14/h6-11H,1-5H3/b17-11+
Stored Murcko scaffold
N(=CC=C1OCCO1)c2ccccc2

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
30.82 Ų
CDK 2.12 · 2026-08-19
Molecular weight
259.344 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.323
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 · 22405885

  • Mitochondrial Fusion

    Dataset #19 · 22405885