Molecule card · MolClass #7213

155506-70-0

155506-70-0: 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: 7213
InChIKey: TYPNLDCGUUTWMY-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C4=C(C)N=C(C)C(=C(O)OCC2COC1(CCCC1)O2)C4(c3cccc(c3)Cl)
Standard InChI: InChI=1S/C25H30ClNO6/c1-4-30-23(28)20-15(2)27-16(3)21(22(20)17-8-7-9-18(26)12-17)24(29)31-13-19-14-32-25(33-19)10-5-6-11-25/h7-9,12,19,22,29H,4-6,10-11,13-14H2,1-3H3
Stored Murcko scaffold: N=1C=CC(C(C1)=COCC2OC3(OC2)CCCC3)c4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.963 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.213; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 155506-70-0