Molecule card · MolClass #24805

C179-0917

C179-0917: 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: C179-0917Compound aggregation · compound_name
MolClass ID: 24805
InChIKey: CSASDMGQZMFLQX-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCNC(=O)CSc2nc3nc(C)c(Cc1ccccc1)c(C)n3(n2)
Standard InChI: InChI=1S/C21H27N5OS/c1-14(2)10-11-22-19(27)13-28-21-24-20-23-15(3)18(16(4)26(20)25-21)12-17-8-6-5-7-9-17/h5-9,14H,10-13H2,1-4H3,(H,22,27)
Stored Murcko scaffold: n1cnn2cc(cnc12)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.

1911969#14868
1986749#15393
24790763#30501
24819090#32320

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 97.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.898; 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.

Compound aggregation
Dataset #16 · C179-0917