Molecule card · MolClass #31842
4244296
4244296: 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
- 4244296Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31842
- InChIKey
- QCSHFCFZUXIIBA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)cc(c1)n2nnc(c2(N))C(=O)NCc3ccccc3Cl
- Standard InChI
- InChI=1S/C18H18ClN5O/c1-11-7-12(2)9-14(8-11)24-17(20)16(22-23-24)18(25)21-10-13-5-3-4-6-15(13)19/h3-9H,10,20H2,1-2H3,(H,21,25)
- Stored Murcko scaffold
- n1nn(cc1[CH]NCc2ccccc2)-c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.822 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.254
- 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 · 4244296