Molecule card · MolClass #27851
24781459
24781459: 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
- 24781459Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27851
- InChIKey
- VTEWOMKXDSFYFE-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nonc3(OCCNCc2c(nc1ccc(cn12)Cl)C(=O)N(C)C)
- Standard InChI
- InChI=1S/C16H19ClN6O3/c1-10-15(21-26-20-10)25-7-6-18-8-12-14(16(24)22(2)3)19-13-5-4-11(17)9-23(12)13/h4-5,9,18H,6-8H2,1-3H3
- Stored Murcko scaffold
- n1onc(OCCNCc2cnc3ccccn32)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.814 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.918
- 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 · 24781459