Molecule card · MolClass #4544

147318-81-8

147318-81-8: 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: 4544
InChIKey: NJBBLOIWMSYVCQ-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)NC(=O)C4CSCN4(C(=O)C(O)C(Cc1ccccc1)NC(=O)C(CSC)NC(=O)COc3cccc2cnccc23)
Standard InChI: InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)
Stored Murcko scaffold: n1ccc2c(OC[CH]NC[CH]NC(C[CH]N3CSCC3)Cc4ccccc4)cccc2c1

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 200.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 667.842 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.025; 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 · 147318-81-8