Molecule card · MolClass #28316
22402691
22402691: 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
- 22402691Antifungal Pump Inhibitors · compound_name22402691Mitochondrial Fusion · compound_name
- MolClass ID
- 28316
- InChIKey
- VLURKHBTSLQPKN-GRSHGNNSSA-N
- Canonical SMILES
- Cc1nnnn1C(=Cc2ccccc2)C(=O)OCC(=O)N4CC3(C)(CC4(CC(C)(C)C3))
- Standard InChI
- InChI=1S/C23H29N5O3/c1-16-24-25-26-28(16)19(10-17-8-6-5-7-9-17)21(30)31-13-20(29)27-15-23(4)12-18(27)11-22(2,3)14-23/h5-10,18H,11-15H2,1-4H3/b19-10-
- Stored Murcko scaffold
- n1ncn(n1)C([CH]OC[CH]N2CC3CCCC2C3)=Cc4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.649
- 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 · 22402691
Mitochondrial Fusion
Dataset #19 · 22402691