Molecule card · MolClass #29021
3711771
3711771: 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
- 3711771Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29021
- InChIKey
- VDLIGDCHYMDYJE-UHFFFAOYSA-N
- Canonical SMILES
- C=C(C)c1cccc(c1)C(C)(C)NC(=O)Nn2cnnc2
- Standard InChI
- InChI=1S/C15H19N5O/c1-11(2)12-6-5-7-13(8-12)15(3,4)18-14(21)19-20-9-16-17-10-20/h5-10H,1H2,2-4H3,(H2,18,19,21)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]NCc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.603
- 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 · 3711771