Molecule card · MolClass #29411
22409057
22409057: 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
- 22409057Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29411
- InChIKey
- VJTYXYHEDHOHEI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1N=CC(=C(C1(=O))Cl)Cl)NCC2CCCCC2
- Standard InChI
- InChI=1S/C13H17Cl2N3O2/c14-10-7-17-18(13(20)12(10)15)8-11(19)16-6-9-4-2-1-3-5-9/h7,9H,1-6,8H2,(H,16,19)
- Stored Murcko scaffold
- N1=CC=C[CH]N1C[CH]NCC2CCCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.199 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.969
- 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 · 22409057