Molecule card · MolClass #25811
3713111
3713111: 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
- 3713111Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25811
- InChIKey
- UPMIHQPPXAMUBT-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC=2N=C(N)C(=O)SC=2(C1))
- Standard InChI
- InChI=1S/C9H12N2OS/c1-9(2)3-5-6(4-9)13-8(12)7(10)11-5/h3-4H2,1-2H3,(H2,10,11)
- Stored Murcko scaffold
- N1=C[CH]SC2=C1CCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 196.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.183
- 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 · 3713111