Molecule card · MolClass #30865
24796910
24796910: 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
- 24796910Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30865
- InChIKey
- MVIQVAKBTNQPHQ-UHFFFAOYSA-N
- Canonical SMILES
- CCNC(NC(=N)Nc1nc(C)c2cc(C)ccc2(n1))=S
- Standard InChI
- InChI=1S/C14H18N6S/c1-4-16-14(21)20-12(15)19-13-17-9(3)10-7-8(2)5-6-11(10)18-13/h5-7H,4H2,1-3H3,(H4,15,16,17,18,19,20,21)
- Stored Murcko scaffold
- n1cnc2ccccc2c1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.834
- 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 · 24796910