Molecule card · MolClass #27079
17407560
17407560: 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
- 17407560Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27079
- InChIKey
- SCSNIOQJNLWHLG-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(C=C(CC(C)(C)N1)c2ccc(C=O)s2)
- Standard InChI
- InChI=1S/C14H19NOS/c1-13(2)7-10(8-14(3,4)15-13)12-6-5-11(9-16)17-12/h5-7,9,15H,8H2,1-4H3
- Stored Murcko scaffold
- s1cccc1C2=CCNCC2
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
- 2
- 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
- 57.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.833
- 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 · 17407560