Molecule card · MolClass #21356

2937

2937: 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: 21356
InChIKey: MKMDZUXFZBUTJY-MGURPGMTSA-N
Canonical SMILES: CNC(Cc1ccccc1)C(=O)N5CCCC5(C(=O)NC(CCCN=C(N)N)C(=O)c4nc3ccc2ccccc2c3s4)
Standard InChI: InChI=1S/C32H37N7O3S/c1-35-25(19-20-9-3-2-4-10-20)31(42)39-18-8-14-26(39)29(41)37-23(13-7-17-36-32(33)34)27(40)30-38-24-16-15-21-11-5-6-12-22(21)28(24)43-30/h2-6,9-12,15-16,23,25-26,35H,7-8,13-14,17-19H2,1H3,(H,37,41)(H4,33,34,36)/t23?,25-,26+/m1/s1
Stored Murcko scaffold: n1c(sc2c1ccc3ccccc32)[CH]CN[CH]C4N([CH]CCc5ccccc5)CCC4

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 184.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 599.749 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.824; 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 · 2937