Molecule card · MolClass #29908
26727730
26727730: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 26727730Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29908
- InChIKey
- MTKUUQZKSBGVJV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(no1)c3ccc(c2ccon2)s3
- Standard InChI
- InChI=1S/C10H7N3O2S/c1-6-11-10(13-15-6)9-3-2-8(16-9)7-4-5-14-12-7/h2-5H,1H3
- Stored Murcko scaffold
- n1ocnc1-c2sc(cc2)-c3nocc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.654
- 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 · 26727730