Molecule card · MolClass #6199

60872-63-1

60872-63-1: 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: 6199
InChIKey: ZOIAVVNLMDKOIV-UHFFFAOYSA-N
Canonical SMILES: CC=C1CC(C)C(C)(OC(C)=O)C(=O)OCC2=CCN(C)CCC(OC1(=O))C2(=O)
Standard InChI: InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3
Stored Murcko scaffold: O1[CH]CCC[CH][CH]OC2[CH]C(=CCNCC2)C1

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 407.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.338; 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 · 60872-63-1