Molecule card · MolClass #32891
7967518
7967518: 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
- 7967518Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32891
- InChIKey
- ABAGTJARVQFMJH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c5nnc4n5(nc(C(C)N2C(=O)c3ccccc3(C2(=O)))s4)
- Standard InChI
- InChI=1S/C20H15N5O3S/c1-11(24-18(26)14-5-3-4-6-15(14)19(24)27)17-23-25-16(21-22-20(25)29-17)12-7-9-13(28-2)10-8-12/h3-11H,1-2H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3nc(sc13)Cn4cc5ccccc5c4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.391
- 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 · 7967518