Molecule card · MolClass #26189
853349
853349: 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
- 853349Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26189
- InChIKey
- PBMFJQHGZTXUDY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nnc(O)nc1(NCCN(C)C)
- Standard InChI
- InChI=1S/C8H15N5O/c1-6-7(9-4-5-13(2)3)10-8(14)12-11-6/h4-5H2,1-3H3,(H2,9,10,12,14)
- Stored Murcko scaffold
- n1nccnc1
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.
View all molecules with this 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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 197.238 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.237
- 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 · 853349