Molecule card · MolClass #28719
24795094
24795094: 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
- 24795094Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28719
- InChIKey
- GYUHGEFKSQBCRA-NTCAYCPXSA-N
- Canonical SMILES
- CCOC(=O)C3=C4C(=Cc1ccncc1)C(N)=C(C(=O)OC)N4(C(=O)C(c2ccncc2)S3)
- Standard InChI
- InChI=1S/C23H20N4O5S/c1-3-32-23(30)20-17-15(12-13-4-8-25-9-5-13)16(24)18(22(29)31-2)27(17)21(28)19(33-20)14-6-10-26-11-7-14/h4-12,19H,3,24H2,1-2H3/b15-12+
- Stored Murcko scaffold
- n1ccc(cc1)C=C2C=CN3[CH]C(SC=C23)c4ccncc4
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 150.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 464.496 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.458
- 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 · 24795094