Molecule card · MolClass #30270
24795669
24795669: 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
- 24795669Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30270
- InChIKey
- PYRSKIFXCSBUJK-UHFFFAOYSA-N
- Canonical SMILES
- CC=1CC(C)(C)N(N=1)C(C#N)c3c(C)nn(Cc2ccccc2)c3(C)
- Standard InChI
- InChI=1S/C20H25N5/c1-14-11-20(4,5)25(22-14)18(12-21)19-15(2)23-24(16(19)3)13-17-9-7-6-8-10-17/h6-10,18H,11,13H2,1-5H3
- Stored Murcko scaffold
- n1cc(cn1Cc2ccccc2)CN3N=CCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.098
- 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 · 24795669