Molecule card · MolClass #32366
16953158
16953158: 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
- 16953158Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32366
- InChIKey
- NJKUOPLCEKTTNI-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C=3NCN(c2ccccc2)C(N=3)=S
- Standard InChI
- InChI=1S/C15H13N3S/c19-15-17-14(12-7-3-1-4-8-12)16-11-18(15)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,17,19)
- Stored Murcko scaffold
- N=1[CH]N(c2ccccc2)CNC1c3ccccc3
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
- 59.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.66
- 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 · 16953158