Molecule card · MolClass #28446
47195617
47195617: 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
- 47195617Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28446
- InChIKey
- BMDVIRBHTZKXAA-UHFFFAOYSA-N
- Canonical SMILES
- COc3ncnc2c3(ncn2(CC1COC(C)(C)O1))
- Standard InChI
- InChI=1S/C12H16N4O3/c1-12(2)18-5-8(19-12)4-16-7-15-9-10(16)13-6-14-11(9)17-3/h6-8H,4-5H2,1-3H3
- Stored Murcko scaffold
- n1cnc2c(ncn2CC3OCOC3)c1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.16
- 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 · 47195617