Molecule card · MolClass #28991
853183
853183: 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
- 853183Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28991
- InChIKey
- FISPPCSHWOOUOA-UHFFFAOYSA-N
- Canonical SMILES
- N=C2C=C(n1c3ccccc3(nc1S2))C4(O)(CCCCC4)
- Standard InChI
- InChI=1S/C16H17N3OS/c17-14-10-13(16(20)8-4-1-5-9-16)19-12-7-3-2-6-11(12)18-15(19)21-14/h2-3,6-7,10,17,20H,1,4-5,8-9H2
- Stored Murcko scaffold
- n1c2ccccc2n3c1S[CH]C=C3C4CCCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.46
- 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 · 853183