Molecule card · MolClass #31073
24818345
24818345: 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
- 24818345Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31073
- InChIKey
- VFMDZWDOZBQGGT-UHFFFAOYSA-O
- Canonical SMILES
- C[N+]1(CCOCC1)CC(=O)NNc3c4ccccc4(nc2ccccc23)
- Standard InChI
- InChI=1S/C20H22N4O2/c1-24(10-12-26-13-11-24)14-19(25)22-23-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9H,10-14H2,1H3,(H-,21,22,23,25)/p+1
- Stored Murcko scaffold
- n1c2ccccc2c(NN[CH]C[NH+]3CCOCC3)c4ccccc14
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
- 63.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.044
- 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 · 24818345