Molecule card · MolClass #31954
24793165
24793165: 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
- 24793165Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31954
- InChIKey
- IEUCLRGZMXPIAP-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)Nc1nncs1)N3C(=O)C4C2C=CC(C2)C4(C3(=O))
- Standard InChI
- InChI=1S/C14H14N4O3S/c1-6(11(19)16-14-17-15-5-22-14)18-12(20)9-7-2-3-8(4-7)10(9)13(18)21/h2-3,5-10H,4H2,1H3,(H,16,17,19)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]CN2[CH]C3C4C=CC(C4)C3[CH]2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.062
- 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 · 24793165