Molecule card · MolClass #29347
7968555
7968555: 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
- 7968555Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29347
- InChIKey
- RZHFNSLEZMMOBV-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(C)c4C(=O)N(CC(=O)N1CCC(CC1)N2CCCCC2)Sc4(n3)
- Standard InChI
- InChI=1S/C20H28N4O2S/c1-14-12-15(2)21-19-18(14)20(26)24(27-19)13-17(25)23-10-6-16(7-11-23)22-8-4-3-5-9-22/h12,16H,3-11,13H2,1-2H3
- Stored Murcko scaffold
- n1cccc2[CH]N(Sc12)C[CH]N3CCC(N4CCCCC4)CC3
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
- 82.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.529 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.978
- 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 · 7968555