Molecule card · MolClass #30768
849035
849035: 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
- 849035Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30768
- InChIKey
- RMNDGXXTTCVLEK-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)c2cnc(O)nc2(O)
- Standard InChI
- InChI=1S/C9H14N4O2/c1-12-2-4-13(5-3-12)7-6-10-9(15)11-8(7)14/h6H,2-5H2,1H3,(H2,10,11,14,15)
- Stored Murcko scaffold
- n1cncc(c1)N2CCNCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.233 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.345
- 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 · 849035