Molecule card · MolClass #28079
17506635
17506635: 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
- 17506635Antifungal Pump Inhibitors · compound_name17506635Mitochondrial Fusion · compound_name
- MolClass ID
- 28079
- InChIKey
- BTDFZWZGRAXZNM-UHFFFAOYSA-N
- Canonical SMILES
- NC(Nn2c(CCC(=O)O)ccc2(c1ccccc1))=S
- Standard InChI
- InChI=1S/C14H15N3O2S/c15-14(20)16-17-11(7-9-13(18)19)6-8-12(17)10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,18,19)(H3,15,16,20)
- Stored Murcko scaffold
- c1ccc(cc1)-c2ccc[nH]2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.675
- 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 · 17506635
Mitochondrial Fusion
Dataset #19 · 17506635