Molecule card · MolClass #6784

63224-44-2

63224-44-2: 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: 6784
InChIKey: GRNOROTVWGAYBY-UHFFFAOYSA-N
Canonical SMILES: CCCCCCCCCCCCCC(=O)ON(C(C)=O)c3ccc2c(Cc1ccccc12)c3
Standard InChI: InChI=1S/C29H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-18-29(32)33-30(23(2)31)26-19-20-28-25(22-26)21-24-16-14-15-17-27(24)28/h14-17,19-20,22H,3-13,18,21H2,1-2H3
Stored Murcko scaffold: c1ccc2c(c1)-c3ccccc3C2

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.

N- (9-FLUORENYLMETHOXYCARBONYL)-L-LEUCINE (NPC-15199)#2343
96563-09-6#2687
2784-86-3#2762
96563-10-9#2767
525-64-4#3363
53-95-2#3476
7083-63-8#3627
61064-66-2#3680
153-78-6#3685
63224-45-3#3742
2523-37-7#3787
389104-59-0#3871
1838-56-8#3932
1147-55-3#4064
6344-63-4#4245
96563-07-4#4248
304-28-9#4329
525-03-1#4352
64724-48-7#4591
7151-65-7#4644

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.593; 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 · 63224-44-2