Molecule card · MolClass #29214
14729596
14729596: 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
- 14729596Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29214
- InChIKey
- JNZMHFFFQPMHBG-UHFFFAOYSA-N
- Canonical SMILES
- CCSc1nc(c2CN(C)C(C)(C)Cc2(c1(C#N)))N3CCOCC3
- Standard InChI
- InChI=1S/C18H26N4OS/c1-5-24-17-14(11-19)13-10-18(2,3)21(4)12-15(13)16(20-17)22-6-8-23-9-7-22/h5-10,12H2,1-4H3
- Stored Murcko scaffold
- n1ccc2c(c1N3CCOCC3)CNCC2
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.
- 4255071#40820
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
- 77.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.492 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.813
- 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 · 14729596