Molecule card · MolClass #30279
24799830
24799830: 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
- 24799830Antifungal Pump Inhibitors · compound_name24799830Mitochondrial Fusion · compound_name
- MolClass ID
- 30279
- InChIKey
- VRUKJVDYRXMMPB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)Cc4nnc(CCC(=O)NCc2cnc3ccccn23)o4
- Standard InChI
- InChI=1S/C21H21N5O2/c1-15-5-4-6-16(11-15)12-21-25-24-20(28-21)9-8-19(27)23-14-17-13-22-18-7-2-3-10-26(17)18/h2-7,10-11,13H,8-9,12,14H2,1H3,(H,23,27)
- Stored Murcko scaffold
- n1nc(oc1Cc2ccccc2)CC[CH]NCc3cnc4ccccn43
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.923
- 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 · 24799830
Mitochondrial Fusion
Dataset #19 · 24799830