Molecule card · MolClass #26318
4247251
4247251: 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
- 4247251Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26318
- InChIKey
- ZVPMXNSBVHIBRF-UHFFFAOYSA-N
- Canonical SMILES
- Oc3nnnc4c2c1CCCCc1c(nc2sc34)N5CCOCC5
- Standard InChI
- InChI=1S/C16H17N5O2S/c22-15-13-12(18-20-19-15)11-9-3-1-2-4-10(9)14(17-16(11)24-13)21-5-7-23-8-6-21/h1-8H2,(H,18,19,22)
- Stored Murcko scaffold
- n1ncc2sc3nc(c4c(c3c2n1)CCCC4)N5CCOCC5
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.
- 24791098#46642
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.379
- 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 · 4247251