Molecule card · MolClass #31349
26666047
26666047: 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
- 26666047Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31349
- InChIKey
- PPMHZCJITGOGQO-LUAWRHEFSA-N
- Canonical SMILES
- O=C2C(=Cc1ccncc1)SC(N2N3CCOCC3)=S
- Standard InChI
- InChI=1S/C13H13N3O2S2/c17-12-11(9-10-1-3-14-4-2-10)20-13(19)16(12)15-5-7-18-8-6-15/h1-4,9H,5-8H2/b11-9-
- Stored Murcko scaffold
- n1ccc(cc1)C=C2S[CH]N([CH]2)N3CCOCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.255
- 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 · 26666047