Molecule card · MolClass #27151
26731854
26731854: 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
- 26731854Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27151
- InChIKey
- KTVAFYJJTHCQRJ-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(CC1Cn3c4cc(c(cc4(nc3(C12)))Cl)Cl)C(=O)NCc5ccco5
- Standard InChI
- InChI=1S/C19H18Cl2N4O2/c1-24-16(19(26)22-8-11-3-2-4-27-11)5-10-9-25-15-7-13(21)12(20)6-14(15)23-18(25)17(10)24/h2-4,6-7,10,16-17H,5,8-9H2,1H3,(H,22,26)
- Stored Murcko scaffold
- n1c2ccccc2n3c1C4NC([CH]NCc5occc5)CC4C3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.581
- 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 · 26731854