Molecule card · MolClass #28043
24707934
24707934: 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
- 24707934Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28043
- InChIKey
- DTCSQLNFQNLSPH-IRXDYDNUSA-N
- Canonical SMILES
- CN(C)C(CO)c1nnc(o1)C(Cc2ccc(O)cc2)NC(=O)C3CCNCC3
- Standard InChI
- InChI=1S/C20H29N5O4/c1-25(2)17(12-26)20-24-23-19(29-20)16(11-13-3-5-15(27)6-4-13)22-18(28)14-7-9-21-10-8-14/h3-6,14,16-17,21,26-27H,7-12H2,1-2H3,(H,22,28)/t16-,17-/m0/s1
- Stored Murcko scaffold
- n1nc(oc1)C(N[CH]C2CCNCC2)Cc3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.476 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.887
- 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 · 24707934