Molecule card · MolClass #7172

114899-77-3

114899-77-3: 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: 7172
InChIKey: PKVRCIRHQMSYJX-UHFFFAOYSA-N
Canonical SMILES: COc9cc8c(CCNC28(CSC4c7c(OC(C)=O)c(C)c1OCOc1c7(C(COC2(=O))N5C(O)C6Cc3cc(C)c(OC)c(O)c3C(C45)N6(C))))cc9(O)
Standard InChI: InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3
Stored Murcko scaffold: O1[CH]C2(NCCc3ccccc32)CSC4c5ccc6OCOc6c5C(N7CC8NC(c9ccccc9C8)C74)C1

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.

114899-77-3#8839
103617855#25235

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 194.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 761.84 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.838; 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 · 114899-77-3