Molecule card · MolClass #30545
14727471
14727471: 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
- 14727471Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30545
- InChIKey
- FBNMNJLSOXDEEC-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CC1CSCCC1(O)c2ccccc2Cl
- Standard InChI
- InChI=1S/C14H20ClNOS/c1-16(2)9-11-10-18-8-7-14(11,17)12-5-3-4-6-13(12)15/h3-6,11,17H,7-10H2,1-2H3
- Stored Murcko scaffold
- S1CCC(c2ccccc2)CC1
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.834 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.827
- 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 · 14727471