Molecule card · MolClass #3301

69657-89-2

69657-89-2: 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: 3301
InChIKey: XRIGOVSXKBHIOV-UHFFFAOYSA-N
Canonical SMILES: CCc5ccccc5(Nc2ccc(Nc1ccccc1(CC))c3C(=O)c4c(O)ccc(O)c4(C(=O)c23))
Standard InChI: InChI=1S/C30H26N2O4/c1-3-17-9-5-7-11-19(17)31-21-13-14-22(32-20-12-8-6-10-18(20)4-2)26-25(21)29(35)27-23(33)15-16-24(34)28(27)30(26)36/h5-16,31-34H,3-4H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)Nc2ccc(Nc3ccccc3)c4cc5ccccc5cc24

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.1; 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 · 69657-89-2