Molecule card · MolClass #5986

303-34-4

303-34-4: 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: 5986
InChIKey: QHOZSLCIKHUPSU-UHFFFAOYSA-N
Canonical SMILES: CC=C(C)C(=O)OC1CCN2CC=C(COC(=O)C(O)(C(C)OC)C(C)(C)O)C12
Standard InChI: InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3
Stored Murcko scaffold: C1=CC2N(C1)CCC2

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.

Heliotrine#1828
6029-82-9#3105
480-85-3#7232
10285-07-1#7385
COC(C)C(O)(C(C)C)C(=O)OCC1=CCN2CCC(O)C21#155030

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.514; 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 · 303-34-4