Molecule card · MolClass #33615
3714875
3714875: 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
- 3714875Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33615
- InChIKey
- NTCAQXWBPMZBPU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1cnnn1)OCC(=O)c2ccc(Cl)s2
- Standard InChI
- InChI=1S/C9H7ClN4O3S/c10-8-2-1-7(18-8)6(15)4-17-9(16)3-14-5-11-12-13-14/h1-2,5H,3-4H2
- Stored Murcko scaffold
- n1ncn(n1)C[CH]OC[CH]c2sccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.696 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.583
- 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 · 3714875