Molecule card · MolClass #30213
57255556
57255556: 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
- 57255556Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30213
- InChIKey
- HHSMVTBXPRFIKH-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1cc(O)nc(n1)SCC(=O)N3CC2(C)(CC3(CC(C)(C)C2))
- Standard InChI
- InChI=1S/C19H29N3O2S/c1-5-6-13-7-15(23)21-17(20-13)25-10-16(24)22-12-19(4)9-14(22)8-18(2,3)11-19/h7,14H,5-6,8-12H2,1-4H3,(H,20,21,23)
- Stored Murcko scaffold
- n1cccnc1SC[CH]N2CC3CCCC2C3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.519 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.858
- 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 · 57255556