Molecule card · MolClass #28714
49649068
49649068: 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
- 49649068Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28714
- InChIKey
- PFIJFZZCPZCAJM-UHFFFAOYSA-N
- Canonical SMILES
- Cn3cnc2c3(C(=O)N(Cc1ccccc1(C#N))C(=O)N2(C))
- Standard InChI
- InChI=1S/C15H13N5O2/c1-18-9-17-13-12(18)14(21)20(15(22)19(13)2)8-11-6-4-3-5-10(11)7-16/h3-6,9H,8H2,1-2H3
- Stored Murcko scaffold
- n1c[nH]c2[CH]N([CH][N]c12)Cc3ccccc3
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.
- 49643278#33224
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.28
- 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 · 49649068