Molecule card · MolClass #23601

ZINC05384164

ZINC05384164: 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

Imported compound names: ZINC05384164Metabolite Likeness · compound_name
MolClass ID: 23601
InChIKey: KLUTZDJBVDPOFE-UXHICEINSA-N
Canonical SMILES: CC(C)CC(=O)OC3C(OC(C)=O)C(C)(C)Oc2ccc1C=CC(=O)Oc1c23
Standard InChI: InChI=1S/C21H24O7/c1-11(2)10-16(24)27-19-17-14(28-21(4,5)20(19)25-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20+/m1/s1
Stored Murcko scaffold: O1[CH]C=Cc2ccc3OCCCc3c12

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.

85149146#32294
49646777#32732
85201710#33945
22405478#39139
22401400#40265
CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O#155970
CC=C(C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O#155971
CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C#155972
CC=C(C)C(=O)OC1Cc2c(OC1(C)C)ccc1C=CC(=O)Oc21#156447

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.412 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.786; 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.

Metabolite Likeness
Dataset #15 · ZINC05384164