Molecule card · MolClass #27148
26728255
26728255: 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
- 26728255Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27148
- InChIKey
- IRJWMHACSNQDEG-UHFFFAOYSA-N
- Canonical SMILES
- CC4=Nc2c(ncn2(c1ccccc1))C(=O)N4(NC(=O)CN3CCCCC3)
- Standard InChI
- InChI=1S/C19H22N6O2/c1-14-21-18-17(20-13-24(18)15-8-4-2-5-9-15)19(27)25(14)22-16(26)12-23-10-6-3-7-11-23/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3,(H,22,26)
- Stored Murcko scaffold
- n1cn(-c2ccccc2)c3N=CN([CH]c13)N[CH]CN4CCCCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.171
- 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 · 26728255