Molecule card · MolClass #30157
24807170
24807170: 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
- 24807170Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30157
- InChIKey
- ASPJMGRASOJFRV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cnc(cn1)c3nnc(N(C(C)=O)c2ccccc2)s3
- Standard InChI
- InChI=1S/C15H13N5OS/c1-10-8-17-13(9-16-10)14-18-19-15(22-14)20(11(2)21)12-6-4-3-5-7-12/h3-9H,1-2H3
- Stored Murcko scaffold
- n1nc(sc1[N]c2ccccc2)-c3nccnc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.108
- 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 · 24807170