Molecule card · MolClass #27246
3714437
3714437: 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
- 3714437Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27246
- InChIKey
- GOMDJLAPKLHFPU-UHFFFAOYSA-N
- Canonical SMILES
- CCCn1c(O)nnc1Sc3nnnn3(c2ccccc2)
- Standard InChI
- InChI=1S/C12H13N7OS/c1-2-8-18-10(20)13-14-11(18)21-12-15-16-17-19(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,20)
- Stored Murcko scaffold
- n1nc(Sc2nnc[nH]2)n(n1)-c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.189
- 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 · 3714437