Molecule card · MolClass #26265
4256682
4256682: 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
- 4256682Antifungal Pump Inhibitors · compound_name4256682Mitochondrial Fusion · compound_name
- MolClass ID
- 26265
- InChIKey
- SYTDPSBDGWHMAI-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cccc(C)c4(OCc1nnc2c3cnn(C)c3(ncn12))
- Standard InChI
- InChI=1S/C16H16N6O/c1-10-5-4-6-11(2)14(10)23-8-13-19-20-16-12-7-18-21(3)15(12)17-9-22(13)16/h4-7,9H,8H2,1-3H3
- Stored Murcko scaffold
- n1nc(n2cnc3[nH]ncc3c12)COc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.48
- 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 · 4256682
Mitochondrial Fusion
Dataset #19 · 4256682