Molecule card · MolClass #29525
17410476
17410476: 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
- 17410476Antifungal Pump Inhibitors · compound_name17410476Mitochondrial Fusion · compound_name
- MolClass ID
- 29525
- InChIKey
- HRXREXGFCJUTCY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC2=NC(=O)N(C(=O)C1CC1)S2)c3ccccc3
- Standard InChI
- InChI=1S/C13H11N3O3S/c17-10(8-4-2-1-3-5-8)14-12-15-13(19)16(20-12)11(18)9-6-7-9/h1-5,9H,6-7H2,(H,14,15,17,19)
- Stored Murcko scaffold
- N=1[CH]N(SC1N[CH]c2ccccc2)[CH]C3CC3
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.
- 17410881#45662
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.17
- 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 · 17410476
Mitochondrial Fusion
Dataset #19 · 17410476