Molecule card · MolClass #34570
24835535
24835535: 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
- 24835535Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34570
- InChIKey
- TVLXCVZLVHWRNV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c4cc(C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3onc(C)c3(C))c5ccccc5(n4)
- Standard InChI
- InChI=1S/C28H24N4O4S/c1-17-8-10-20(11-9-17)26-16-24(23-6-4-5-7-25(23)30-26)27(33)29-21-12-14-22(15-13-21)37(34,35)32-28-18(2)19(3)31-36-28/h4-16,32H,1-3H3,(H,29,33)
- Stored Murcko scaffold
- n1oc(cc1)NSc2ccc(cc2)N[CH]c3cc(nc4ccccc43)-c5ccccc5
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 512.582 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.831
- 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 · 24835535