Molecule card · MolClass #33003
14746361
14746361: 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
- 14746361Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33003
- InChIKey
- VMYVSEIRFNZSPD-UHFFFAOYSA-N
- Canonical SMILES
- OCCNc3nc(O)c2c(ncn2(Cc1ccccc1))n3
- Standard InChI
- InChI=1S/C14H15N5O2/c20-7-6-15-14-17-12-11(13(21)18-14)19(9-16-12)8-10-4-2-1-3-5-10/h1-5,9,20H,6-8H2,(H2,15,17,18,21)
- Stored Murcko scaffold
- n1cnc2ncn(c2c1)Cc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.753
- 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 · 14746361