Molecule card · MolClass #22461

4102

4102: 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: 22461
InChIKey: RQOLDEOLODYRCM-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CCC(=O)N(Cc1ccccn1)c2ccc4c(c2)OC(C)(COc3ccc(cc3)C(=N)N)CN4(C)
Standard InChI: InChI=1S/C30H35N5O5/c1-4-38-28(37)15-14-27(36)35(18-22-7-5-6-16-33-22)23-10-13-25-26(17-23)40-30(2,19-34(25)3)20-39-24-11-8-21(9-12-24)29(31)32/h5-13,16-17H,4,14-15,18-20H2,1-3H3,(H3,31,32)
Stored Murcko scaffold: n1ccccc1C[N]c2ccc3NCC(Oc3c2)COc4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 545.631 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.904; 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 · 4102