Molecule card · MolClass #28265
57267682
57267682: 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
- 57267682Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28265
- InChIKey
- VBTDJJAIFBGMFY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccn2cc(nc2(c1))C(=O)N3CCN(CC3)C=5C=NN(c4ccccc4)C(=O)C=5Cl
- Standard InChI
- InChI=1S/C23H21ClN6O2/c1-16-7-8-29-15-18(26-20(29)13-16)22(31)28-11-9-27(10-12-28)19-14-25-30(23(32)21(19)24)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3
- Stored Murcko scaffold
- N1=CC(=C[CH]N1c2ccccc2)N3CCN([CH]c4nc5ccccn5c4)CC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.906 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.956
- 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 · 57267682