Molecule card · MolClass #35502
846091
846091: 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
- 846091Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35502
- InChIKey
- RDVNOWAVQCYSRI-UHFFFAOYSA-N
- Canonical SMILES
- CCN(Cc1ccccc1)C(c2ccncc2)c3nnnn3C(C)(C)C
- Standard InChI
- InChI=1S/C20H26N6/c1-5-25(15-16-9-7-6-8-10-16)18(17-11-13-21-14-12-17)19-22-23-24-26(19)20(2,3)4/h6-14,18H,5,15H2,1-4H3
- Stored Murcko scaffold
- n1n[nH]c(n1)C(NCc2ccccc2)c3ccncc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.727
- 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 · 846091