Molecule card · MolClass #20962

2521

2521: 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: 20962
InChIKey: ZJTIEADFPKGRBD-WRTAMHFCSA-N
Canonical SMILES: NC1CCC(CC1)C(NC(=O)C3CCC2CN(CC(=O)N23)S(=O)(=O)Cc4ccccc4)C(=O)c5nnnn5(CC(=O)O)
Standard InChI: InChI=1S/C26H34N8O7S/c27-18-8-6-17(7-9-18)23(24(38)25-29-30-31-33(25)14-22(36)37)28-26(39)20-11-10-19-12-32(13-21(35)34(19)20)42(40,41)15-16-4-2-1-3-5-16/h1-5,17-20,23H,6-15,27H2,(H,28,39)(H,36,37)/t17?,18?,19-,20-,23-/m0/s1
Stored Murcko scaffold: n1n[nH]c(n1)[CH]C(N[CH]C2N3[CH]CN(SCc4ccccc4)CC3CC2)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.

2006#20477
822#20480

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; 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: 219.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 602.665 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.214; 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 · 2521