Structure of molecule 20071

Molecule card · MolClass #20071

1597

1597: 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
20071
InChIKey
CJNPQHGAYUCKPH-VVJHGZMQSA-N
Canonical SMILES
CC24(CCC(CCCc1ccccc1)C(=O)N4(C(CS2)C(=O)NC(CCCN=C(N)N)C(=O)c3nccs3))
Standard InChI
InChI=1S/C27H36N6O3S2/c1-27-13-12-19(10-5-9-18-7-3-2-4-8-18)25(36)33(27)21(17-38-27)23(35)32-20(11-6-14-31-26(28)29)22(34)24-30-15-16-37-24/h2-4,7-8,15-16,19-21H,5-6,9-14,17H2,1H3,(H,32,35)(H4,28,29,31)/t19-,20?,21-,27-/m0/s1
Stored Murcko scaffold
n1ccsc1[CH]CN[CH]C2N3[CH]C(CCCc4ccccc4)CCC3SC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
197.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
556.746 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.527
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 · 1597