Molecule card · MolClass #33451
26661202
26661202: 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
- 26661202Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33451
- InChIKey
- NINPOLKSNFCLDI-UHFFFAOYSA-N
- Canonical SMILES
- Oc3c1ccccc1sc3(N=Nc2ccccc2)
- Standard InChI
- InChI=1S/C14H10N2OS/c17-13-11-8-4-5-9-12(11)18-14(13)16-15-10-6-2-1-3-7-10/h1-9,17H
- Stored Murcko scaffold
- N(=Nc1ccccc1)c2sc3ccccc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.829
- 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 · 26661202