Molecule card · MolClass #33979
24798366
24798366: 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
- 24798366Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33979
- InChIKey
- BBVYTQQSQXZMBF-UHFFFAOYSA-N
- Canonical SMILES
- Cn3cc(CN1CCCC(C1)C(=O)c2nccn2(C))c(n3)c4cccc(c4)Cl
- Standard InChI
- InChI=1S/C21H24ClN5O/c1-25-10-8-23-21(25)20(28)16-6-4-9-27(13-16)14-17-12-26(2)24-19(17)15-5-3-7-18(22)11-15/h3,5,7-8,10-12,16H,4,6,9,13-14H2,1-2H3
- Stored Murcko scaffold
- n1cc[nH]c1[CH]C2CN(Cc3c[nH]nc3-c4ccccc4)CCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.902 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.935
- 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 · 24798366