Molecule card · MolClass #33670
857243
857243: 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
- 857243Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33670
- InChIKey
- YYFGDUQNTHGTRZ-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(=O)C=2C(N)=C(C#N)C(C#N)(C#N)C=2(c1ccccc1)
- Standard InChI
- InChI=1S/C18H14N4O/c1-2-6-14(23)15-16(12-7-4-3-5-8-12)18(10-20,11-21)13(9-19)17(15)22/h3-5,7-8H,2,6,22H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)C2=CC=CC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.882
- 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 · 857243