Molecule card · MolClass #29655
49731181
49731181: 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
- 49731181Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29655
- InChIKey
- ZWNWEFBCASKYPT-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cccc2c3(cnn2(C(=O)CCC(=O)NCC(C)c1ccccc1))
- Standard InChI
- InChI=1S/C21H23N3O2/c1-15-7-6-10-19-18(15)14-23-24(19)21(26)12-11-20(25)22-13-16(2)17-8-4-3-5-9-17/h3-10,14,16H,11-13H2,1-2H3,(H,22,25)
- Stored Murcko scaffold
- n1cc2ccccc2n1[CH]CC[CH]NCCc3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.473
- 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 · 49731181