Molecule card · MolClass #30460
26669564
26669564: 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
- 26669564Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30460
- InChIKey
- VHLSWCZDXQVULU-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C=2CC(Nc3ccccc3(N=2))c4ccccc4Cl
- Standard InChI
- InChI=1S/C21H17ClN2/c22-17-11-5-4-10-16(17)21-14-20(15-8-2-1-3-9-15)23-18-12-6-7-13-19(18)24-21/h1-13,21,24H,14H2
- Stored Murcko scaffold
- N=1c2ccccc2NC(c3ccccc3)CC1c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.827 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.258
- 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 · 26669564