Molecule card · MolClass #29273
16952681
16952681: 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
- 16952681Antifungal Pump Inhibitors · compound_name16952681Mitochondrial Fusion · compound_name
- MolClass ID
- 29273
- InChIKey
- QVQCASZGYCRDCC-UHFFFAOYSA-N
- Canonical SMILES
- CNc3nc2c1ccccc1n(C(C)=O)c2s3
- Standard InChI
- InChI=1S/C12H11N3OS/c1-7(16)15-9-6-4-3-5-8(9)10-11(15)17-12(13-2)14-10/h3-6H,1-2H3,(H,13,14)
- Stored Murcko scaffold
- n1csc2[N]c3ccccc3-c12
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.436
- 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 · 16952681
Mitochondrial Fusion
Dataset #19 · 16952681