Molecule card · MolClass #2830

96687-77-3

96687-77-3: 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: 2830
InChIKey: ZARVZBXICZVEID-UHFFFAOYSA-N
Canonical SMILES: OC(=O)C4CSC(c1ccccc1(O))N4(C(=O)CCSSCCC(=O)N3C(CSC3(c2ccccc2(O)))C(=O)O)
Standard InChI: InChI=1S/C26H28N2O8S4/c29-19-7-3-1-5-15(19)23-27(17(13-37-23)25(33)34)21(31)9-11-39-40-12-10-22(32)28-18(26(35)36)14-38-24(28)16-6-2-4-8-20(16)30/h1-8,17-18,23-24,29-30H,9-14H2,(H,33,34)(H,35,36)
Stored Murcko scaffold: S(SCC[CH]N1CCSC1c2ccccc2)CC[CH]N3CCSC3c4ccccc4

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 256.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 624.774 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.97; 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 · 96687-77-3