Molecule card · MolClass #30786
49728109
49728109: 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
- 49728109Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30786
- InChIKey
- DIMSRFUUBFMHBJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccn(n1)S(=O)(=O)c2ccc(cc2)N3CCCC3(=O)
- Standard InChI
- InChI=1S/C14H15N3O3S/c1-11-8-10-17(15-11)21(19,20)13-6-4-12(5-7-13)16-9-2-3-14(16)18/h4-8,10H,2-3,9H2,1H3
- Stored Murcko scaffold
- n1cccn1Sc2ccc(cc2)N3[CH]CCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.199
- 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 · 49728109