Molecule card · MolClass #32456
7972007
7972007: 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
- 7972007Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32456
- InChIKey
- UCCWIMVNJQKZNI-ZMOGYAJESA-N
- Canonical SMILES
- Cc1ccc(cc1)OCCn4c(C)c(C=Nn2cnnc2)c3ccccc34
- Standard InChI
- InChI=1S/C21H21N5O/c1-16-7-9-18(10-8-16)27-12-11-26-17(2)20(13-24-25-14-22-23-15-25)19-5-3-4-6-21(19)26/h3-10,13-15H,11-12H2,1-2H3/b24-13+
- Stored Murcko scaffold
- n1ncn(N=Cc2cn(c3ccccc23)CCOc4ccccc4)c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.752
- 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 · 7972007