Molecule card · MolClass #30340

24790044

24790044: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24790044Antifungal Pump Inhibitors · compound_name
24790044Mitochondrial Fusion · compound_name
MolClass ID: 30340
InChIKey: UKYSLASHEMIDQU-UHFFFAOYSA-N
Canonical SMILES: Cc4c(c(nn4(CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSC12)CSc3nnc(C)s3))C(F)F)Cl
Standard InChI: InChI=1S/C18H17ClF2N6O4S3/c1-6-10(19)11(14(20)21)25-26(6)3-9(28)22-12-15(29)27-13(17(30)31)8(4-32-16(12)27)5-33-18-24-23-7(2)34-18/h12,14,16H,3-5H2,1-2H3,(H,22,28)(H,30,31)
Stored Murcko scaffold: n1nc(sc1)SCC2=CN3[CH]C(N[CH]Cn4nccc4)C3SC2

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.

24822695#36445
24814417#37439
24790018#37742

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 209.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 551.014 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.037; 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 · 24790044
Mitochondrial Fusion
Dataset #19 · 24790044