Molecule card · MolClass #29205
3713713
3713713: 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
- 3713713Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29205
- InChIKey
- AJMDVHMSDKRGOO-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CSc2cc(C(=O)c1nccn1(C))c3ccccc3(n2)
- Standard InChI
- InChI=1S/C17H15N3O3S/c1-20-8-7-18-17(20)16(22)12-9-14(24-10-15(21)23-2)19-13-6-4-3-5-11(12)13/h3-9H,10H2,1-2H3
- Stored Murcko scaffold
- n1cc[nH]c1[CH]c2ccnc3ccccc32
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.205
- 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 · 3713713