Molecule card · MolClass #29246
49666021
49666021: 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
- 49666021Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29246
- InChIKey
- RKRFNFNVSLZSGO-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2c(nsc2(NCCN1CCOCC1))Cl
- Standard InChI
- InChI=1S/C10H13ClN4OS/c11-9-8(7-12)10(17-14-9)13-1-2-15-3-5-16-6-4-15/h13H,1-6H2
- Stored Murcko scaffold
- n1sc(cc1)NCCN2CCOCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.756 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.309
- 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 · 49666021