Molecule card · MolClass #27234
853698
853698: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 853698Antifungal Pump Inhibitors · compound_name853698Mitochondrial Fusion · compound_name
- MolClass ID
- 27234
- InChIKey
- SCENMVCXCVKMQD-YUCFAPOASA-N
- Canonical SMILES
- COc2ccc(C(O)=CC=Nc1cc(C)on1)c(c2)OC
- Standard InChI
- InChI=1S/C15H16N2O4/c1-10-8-15(17-21-10)16-7-6-13(18)12-5-4-11(19-2)9-14(12)20-3/h4-9,18H,1-3H3/b13-6+,16-7+
- Stored Murcko scaffold
- n1occc1N=CC=Cc2ccccc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.68
- 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 · 853698
Mitochondrial Fusion
Dataset #19 · 853698