Molecule card · MolClass #28138
849106
849106: 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
- 849106Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28138
- InChIKey
- NLFRHTYVBGPXAK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)c3c4C(=O)N(C)C(=O)N(C)c4(c2C=CC=Nn23)
- Standard InChI
- InChI=1S/C18H16N4O2/c1-11-6-4-7-12(10-11)15-14-16(13-8-5-9-19-22(13)15)20(2)18(24)21(3)17(14)23/h4-10H,1-3H3
- Stored Murcko scaffold
- n1cnc2c(c1)c(-c3ccccc3)n4ncccc24
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.247
- 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 · 849106