Molecule card · MolClass #26024
865221
865221: 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
- 865221Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26024
- InChIKey
- VXJAYEGPALIBPV-UHFFFAOYSA-N
- Canonical SMILES
- Cn1nnnc1SCCNCC#Cc2ccccc2
- Standard InChI
- InChI=1S/C13H15N5S/c1-18-13(15-16-17-18)19-11-10-14-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,14H,9-11H2,1H3
- Stored Murcko scaffold
- C(#CCNCCSc1nnn[nH]1)c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.881
- 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 · 865221