Molecule card · MolClass #6890

110417-88-4

110417-88-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 6890
InChIKey: OFDNQWIFNXBECV-UHFFFAOYSA-N
Canonical SMILES: CCC(C)C(C(CC(=O)N3CCCC3(C(OC)C(C)C(=O)NC(Cc1ccccc1)c2nccs2))OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
Standard InChI: InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)
Stored Murcko scaffold: n1ccsc1C(N[CH]CCC2[N]CCC2)Cc3ccccc3

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 25; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 785.094 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.813; 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 · 110417-88-4
Ames Categorization
Dataset #6 · 110417-88-4