Molecule card · MolClass #27559
17387901
17387901: 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
- 17387901Antifungal Pump Inhibitors · compound_name17387901Mitochondrial Fusion · compound_name
- MolClass ID
- 27559
- InChIKey
- AVINAHVOVUSDDE-UHFFFAOYSA-N
- Canonical SMILES
- COCc1cc(C)nc3c1c2N=NN(C(=O)c2s3)c5cccc4ccccc45
- Standard InChI
- InChI=1S/C21H16N4O2S/c1-12-10-14(11-27-2)17-18-19(28-20(17)22-12)21(26)25(24-23-18)16-9-5-7-13-6-3-4-8-15(13)16/h3-10H,11H2,1-2H3
- Stored Murcko scaffold
- N1=NN([CH]c2sc3ncccc3c12)c4cccc5ccccc54
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
- 6
- 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
- 95.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.099
- 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 · 17387901
Mitochondrial Fusion
Dataset #19 · 17387901