Molecule card · MolClass #28790
3715456
3715456: 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
- 3715456Antifungal Pump Inhibitors · compound_name3715456Mitochondrial Fusion · compound_name
- MolClass ID
- 28790
- InChIKey
- AGGUIOZDGHTIMS-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)c2nc(N)c3C(=N)N(c1ccccc1(C))C(=C(C#N)c3(c2(C#N)))S
- Standard InChI
- InChI=1S/C21H21N7S/c1-4-27(5-2)20-13(10-22)16-14(11-23)21(29)28(15-9-7-6-8-12(15)3)19(25)17(16)18(24)26-20/h6-9,25,29H,4-5H2,1-3H3,(H2,24,26)
- Stored Murcko scaffold
- n1ccc2C=CN([CH]c2c1)c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 155.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.505 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.892
- 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 · 3715456
Mitochondrial Fusion
Dataset #19 · 3715456