Molecule card · MolClass #28314
24789810
24789810: 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
- 24789810Antifungal Pump Inhibitors · compound_name24789810Mitochondrial Fusion · compound_name
- MolClass ID
- 28314
- InChIKey
- HVHXUDDCFYNOGM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc3nc(nc2c3(cnn2(c1ccccc1)))C4CC4)Nc5cnc(O)nc5(O)
- Standard InChI
- InChI=1S/C20H17N7O3S/c28-15(23-14-9-21-20(30)26-18(14)29)10-31-19-13-8-22-27(12-4-2-1-3-5-12)17(13)24-16(25-19)11-6-7-11/h1-5,8-9,11H,6-7,10H2,(H,23,28)(H2,21,26,29,30)
- Stored Murcko scaffold
- n1cncc(c1)N[CH]CSc2nc(nc3c2cnn3-c4ccccc4)C5CC5
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 164.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.559
- 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 · 24789810
Mitochondrial Fusion
Dataset #19 · 24789810