Molecule card · MolClass #28926
17515463
17515463: 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
- 17515463Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28926
- InChIKey
- LGSMHFNHTVMWNY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)NC(N3CCn4cccc4(C3(c2cccnc2)))=S
- Standard InChI
- InChI=1S/C20H20N4S/c1-15-5-2-7-17(13-15)22-20(25)24-12-11-23-10-4-8-18(23)19(24)16-6-3-9-21-14-16/h2-10,13-14,19H,11-12H2,1H3,(H,22,25)
- Stored Murcko scaffold
- n1cccc(c1)C2c3cccn3CCN2[CH]Nc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.909
- 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 · 17515463