Molecule card · MolClass #31643
24786156
24786156: 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
- 24786156Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31643
- InChIKey
- PGMQEIXVEQEBFE-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cccn3c(CN1CCNC(=O)CC1)c(nc23)C(=O)N(C)CCc4ccccc4
- Standard InChI
- InChI=1S/C24H29N5O2/c1-18-7-6-13-29-20(17-28-15-11-21(30)25-12-16-28)22(26-23(18)29)24(31)27(2)14-10-19-8-4-3-5-9-19/h3-9,13H,10-12,14-17H2,1-2H3,(H,25,30)
- Stored Murcko scaffold
- [N]([CH]c1nc2ccccn2c1CN3CC[CH]NCC3)CCc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.52 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.534
- 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 · 24786156