Molecule card · MolClass #5659

71461-13-7

71461-13-7: 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: 5659
InChIKey: ASCIWXOCZAWSON-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc(cc1)C5Oc2ccc4cc2C5(C(=O)N3CCCCNCCCNC4(CC(=O)NCCC3))
Standard InChI: InChI=1S/C28H36N4O4/c33-21-8-5-19(6-9-21)27-26-22-17-20(7-10-24(22)36-27)23-18-25(34)31-14-4-16-32(28(26)35)15-2-1-11-29-12-3-13-30-23/h5-10,17,23,26-27,29-30,33H,1-4,11-16,18H2,(H,31,34)
Stored Murcko scaffold: O1c2ccc3cc2C([CH]N4CCCN[CH]CC3NCCCNCCCC4)C1c5ccccc5

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.611 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.855; 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 · 71461-13-7