Molecule card · MolClass #81313

S 15048

S 15048: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: S 15048Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 81313
InChIKey: BEKWQUHNMSJNNW-FZKWRIDDSA-N
Canonical SMILES: O=C(Nc1ccc(cc1)OC(F)(F)F)N=C4C(N(c2ccc(c(c2)Cl)Cl)C(=O)N4(c3ccc(cc3)OC(F)(F)F))=S
Standard InChI: InChI=1S/C24H12Cl2F6N4O4S/c25-17-10-5-14(11-18(17)26)36-20(41)19(34-21(37)33-12-1-6-15(7-2-12)39-23(27,28)29)35(22(36)38)13-3-8-16(9-4-13)40-24(30,31)32/h1-11H,(H,33,37)/b34-19-
Stored Murcko scaffold: N([CH]Nc1ccccc1)=C2[CH]N([CH]N2c3ccccc3)c4ccccc4

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.

O=C(N=C1C(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccc(OC(F)(F)F)cc1)Nc1ccc(OC(F)(F)F)cc1#151872

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 637.34 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.008; 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.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · S 15048