Molecule card · MolClass #20113

1639

1639: 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: 20113
InChIKey: OLRAXPHQDQSAAM-MMHGHRDESA-N
Canonical SMILES: CNC(Cc1ccccc1)C(=O)N5CCCC5(C(=O)NC(C2CCC(N)CC2)C(=O)c4nc3ccccc3s4)
Standard InChI: InChI=1S/C30H37N5O3S/c1-32-23(18-19-8-3-2-4-9-19)30(38)35-17-7-11-24(35)28(37)34-26(20-13-15-21(31)16-14-20)27(36)29-33-22-10-5-6-12-25(22)39-29/h2-6,8-10,12,20-21,23-24,26,32H,7,11,13-18,31H2,1H3,(H,34,37)/t20?,21?,23-,24+,26?/m1/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]C(N[CH]C3N([CH]CCc4ccccc4)CCC3)C5CCCCC5

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.

1651#20125
2956#21375
2973#21392

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 547.714 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.611; 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 · 1639