Molecule card · MolClass #31696
17506053
17506053: 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
- 17506053Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31696
- InChIKey
- ANCCJIYVXCZYBX-UHFFFAOYSA-N
- Canonical SMILES
- CCc3cc(C(=O)OC)c(NC(=O)CC1Nc2cc(C)c(C)cc2(NC1(=O)))s3
- Standard InChI
- InChI=1S/C20H23N3O4S/c1-5-12-8-13(20(26)27-4)19(28-12)23-17(24)9-16-18(25)22-15-7-11(3)10(2)6-14(15)21-16/h6-8,16,21H,5,9H2,1-4H3,(H,22,25)(H,23,24)
- Stored Murcko scaffold
- s1cccc1N[CH]CC2[CH]Nc3ccccc3N2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.481 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.931
- 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 · 17506053