Molecule card · MolClass #31723

51088122

51088122: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 51088122Antifungal Pump Inhibitors · compound_name
MolClass ID: 31723
InChIKey: MKGBQWSWWXUFDM-RNOBCMCASA-N
Canonical SMILES: CCC(C)Sc1ccc(cc1)C2NC(C)(C(=O)OC)C3C(=O)N(CC)C(=O)C23
Standard InChI: InChI=1S/C21H28N2O4S/c1-6-12(3)28-14-10-8-13(9-11-14)17-15-16(19(25)23(7-2)18(15)24)21(4,22-17)20(26)27-5/h8-12,15-17,22H,6-7H2,1-5H3/t12?,15-,16-,17-,21-/m1/s1
Stored Murcko scaffold: [N]1[CH]C2CNC(c3ccccc3)C2[CH]1

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.

7967502#30855
844577#37618
7966102#37747
848332#37802
849392#38476
842322#38801
846459#39095
7969292#39710
24797071#40103
7968288#41933
851609#41992
852992#42017

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: 101.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.525 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.223; 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 · 51088122