Molecule card · MolClass #31012
7967052
7967052: 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
- 7967052Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31012
- InChIKey
- BCROXFNTKQQIKR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)N2CCN(CC2(C))C(=O)C3CCN(CC3)c5nnc(n4cccc4)s5
- Standard InChI
- InChI=1S/C24H30N6OS/c1-18-6-5-7-21(16-18)30-15-14-29(17-19(30)2)22(31)20-8-12-28(13-9-20)24-26-25-23(32-24)27-10-3-4-11-27/h3-7,10-11,16,19-20H,8-9,12-15,17H2,1-2H3
- Stored Murcko scaffold
- n1nc(sc1-n2cccc2)N3CCC([CH]N4CCN(c5ccccc5)CC4)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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.602 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.345
- 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 · 7967052