Structure of molecule 18697

Molecule card · MolClass #18697

107

107: 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
18697
InChIKey
QKNLMIPXSWFEPI-NRSZHQCHSA-N
Canonical SMILES
CCS(=O)(=O)NC(CC1CCCCC1)C(=O)N4CCCC4(C(=O)NC(CC2CCNCC2)C(=O)c3nccs3)
Standard InChI
InChI=1S/C27H43N5O5S2/c1-2-39(36,37)31-22(18-19-7-4-3-5-8-19)27(35)32-15-6-9-23(32)25(34)30-21(17-20-10-12-28-13-11-20)24(33)26-29-14-16-38-26/h14,16,19-23,28,31H,2-13,15,17-18H2,1H3,(H,30,34)/t21?,22-,23+/m1/s1
Stored Murcko scaffold
n1ccsc1[CH]C(N[CH]C2N([CH]CCC3CCCCC3)CCC2)CC4CCNCC4

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
174.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
581.794 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.578
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 · 107