Structure of molecule 5655

Molecule card · MolClass #5655

125579-40-0

125579-40-0: 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
5655
InChIKey
QPWPODQCWFCWKS-UHFFFAOYSA-N
Canonical SMILES
CC(=O)c1cc(ccc1(OCC(O)CNC(C)(C)C))NC(=O)Nc2ccc(OCC(O)CNC(C)(C)C)c(c2)C(C)=O
Standard InChI
InChI=1S/C31H46N4O7/c1-19(36)25-13-21(9-11-27(25)41-17-23(38)15-32-30(3,4)5)34-29(40)35-22-10-12-28(26(14-22)20(2)37)42-18-24(39)16-33-31(6,7)8/h9-14,23-24,32-33,38-39H,15-18H2,1-8H3,(H2,34,35,40)
Stored Murcko scaffold
c1ccc(cc1)N[CH]Nc2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
6
CDK 2.12 · 2026-08-19
Rotatable bonds
18
CDK 2.12 · 2026-08-19
Topological polar surface area
158.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
586.721 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.55
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 · 125579-40-0

  • Ames Categorization

    Dataset #6 · 125579-40-0