Molecule card · MolClass #33390
51090015
51090015: 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
- 51090015Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33390
- InChIKey
- YSBHBNAKKGUUFT-UHFFFAOYSA-N
- Canonical SMILES
- COc4cccc(CNC(=O)CSC3=NC(=O)N(Cc1ccncc1)C=2CCCC=23)c4
- Standard InChI
- InChI=1S/C23H24N4O3S/c1-30-18-5-2-4-17(12-18)13-25-21(28)15-31-22-19-6-3-7-20(19)27(23(29)26-22)14-16-8-10-24-11-9-16/h2,4-5,8-12H,3,6-7,13-15H2,1H3,(H,25,28)
- Stored Murcko scaffold
- n1ccc(cc1)CN2[CH]N=C(SC[CH]NCc3ccccc3)C4=C2CCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.529 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.595
- 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 · 51090015