Molecule card · MolClass #4760

517-66-8

517-66-8: 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: 4760
InChIKey: YJWBWQWUHVXPNC-UHFFFAOYSA-N
Canonical SMILES: COc3cc4CC1c5c(CCN1(C))cc2OCOc2c5(c4(cc3(OC)))
Standard InChI: InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3
Stored Murcko scaffold: O1c2cc3c4c(c2OC1)-c5ccccc5CC4NCC3

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.

548-08-3#2685
24191-98-8#3422
3175-89-1#6558
24191-98-8#8117
3175-89-1#8413
548-08-3#8616
17402476#26535
22405464#36432

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 40.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.827; 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 · 517-66-8
Ames Categorization
Dataset #6 · 517-66-8