Molecule card · MolClass #21239

2811

2811: 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: 21239
InChIKey: IHKFYTGOIRWQFJ-RJHJHSSFSA-N
Canonical SMILES: COc1cccc(c1)c2ccc4c(c2)CC3OC(=O)C(C)(CCCCC(=N)N)C34
Standard InChI: InChI=1S/C24H28N2O3/c1-24(11-4-3-8-21(25)26)22-19-10-9-16(15-6-5-7-18(13-15)28-2)12-17(19)14-20(22)29-23(24)27/h5-7,9-10,12-13,20,22H,3-4,8,11,14H2,1-2H3,(H3,25,26)/t20-,22-,24?/m0/s1
Stored Murcko scaffold: O1[CH]CC2c3ccc(cc3CC12)-c4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.492 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.228; 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.

Thrombin Molecule Binding
Dataset #14 · 2811