Molecule card · MolClass #3361

61477-96-1

61477-96-1: 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

MolClass ID: 3361
InChIKey: IVBHGBMCVLDMKU-UHFFFAOYSA-N
Canonical SMILES: CCN4CCN(C(=O)NC(C(=O)NC1C(=O)N2C(C(=O)O)C(C)(C)SC12)c3ccccc3)C(=O)C4(=O)
Standard InChI: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)
Stored Murcko scaffold: [N]1[CH][CH]N([CH]NC([CH]NC2[CH]N3CCSC32)c4ccccc4)CC1

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.

Piperacillin sodium salt#1823
59703-84-3#7515
61477-96-1#8819
[Na+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C2=O#155026

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.557 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.328; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 61477-96-1