Molecule card · MolClass #30208
24831805
24831805: 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
- 24831805Antifungal Pump Inhibitors · compound_name24831805Mitochondrial Fusion · compound_name
- MolClass ID
- 30208
- InChIKey
- BOJVMECORMSWKS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(c(c1)OC(=O)Cn3cnc2c3(C(=O)N(C)C(=O)N2(C)))Cl
- Standard InChI
- InChI=1S/C16H15ClN4O4/c1-9-4-5-10(17)11(6-9)25-12(22)7-21-8-18-14-13(21)15(23)20(3)16(24)19(14)2/h4-6,8H,7H2,1-3H3
- Stored Murcko scaffold
- n1cnc2ncn(c2c1)C[CH]Oc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.768 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.175
- 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 · 24831805
Mitochondrial Fusion
Dataset #19 · 24831805