Molecule card · MolClass #30965
26667058
26667058: 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
- 26667058Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30965
- InChIKey
- NBPSUBDMNIPSPU-UHFFFAOYSA-N
- Canonical SMILES
- Nc2nc(NCc1ccco1)nc(NCCO)c2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H14N6O4/c12-9-8(17(19)20)10(13-3-4-18)16-11(15-9)14-6-7-2-1-5-21-7/h1-2,5,18H,3-4,6H2,(H4,12,13,14,15,16)
- Stored Murcko scaffold
- n1cccnc1NCc2occc2
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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 152.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.694
- 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 · 26667058