Molecule card · MolClass #30236
3716849
3716849: 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
- 3716849Antifungal Pump Inhibitors · compound_name3716849Mitochondrial Fusion · compound_name
- MolClass ID
- 30236
- InChIKey
- UCJKNLXYFZLWDS-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))NC(=O)COn3nnc2ccc(cc23)Cl
- Standard InChI
- InChI=1S/C16H15ClN4O4/c1-23-14-6-4-11(8-15(14)24-2)18-16(22)9-25-21-13-7-10(17)3-5-12(13)19-20-21/h3-8H,9H2,1-2H3,(H,18,22)
- Stored Murcko scaffold
- n1nn(OC[CH]Nc2ccccc2)c3ccccc13
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.768 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.031
- 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 · 3716849
Mitochondrial Fusion
Dataset #19 · 3716849