Molecule card · MolClass #2998

24167-40-6

24167-40-6: 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

MolClass ID: 2998
InChIKey: SRBMBMSGNPWLNM-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCn4nc2c1ccc(cc1Sc3c(CO)ccc4(c23))Cl
Standard InChI: InChI=1S/C20H22ClN3OS/c1-3-23(4-2)9-10-24-16-8-5-13(12-25)20-18(16)19(22-24)15-7-6-14(21)11-17(15)26-20/h5-8,11,25H,3-4,9-10,12H2,1-2H3
Stored Murcko scaffold: n1[nH]c2cccc3Sc4ccccc4-c1c32

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.928 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.777; 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.

Toxicity Benchmark
Dataset #5 · 24167-40-6