Molecule card · MolClass #27745
26671023
26671023: 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
- 26671023Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27745
- InChIKey
- PFCCNJONOGBHIW-OVCLIPMQSA-N
- Canonical SMILES
- O=C(Cc1nnc(O)nc1(O))NN=CCCc2ccccc2
- Standard InChI
- InChI=1S/C14H15N5O3/c20-12(9-11-13(21)16-14(22)19-17-11)18-15-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,8H,4,7,9H2,(H,18,20)(H2,16,19,21,22)/b15-8+
- Stored Murcko scaffold
- n1nc(cnc1)C[CH]NN=CCCc2ccccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.73
- 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 · 26671023