Structure of molecule 21145

Molecule card · MolClass #21145

2717

2717: 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
21145
InChIKey
MLDYMEJISXMZNT-CPJSRVTESA-N
Canonical SMILES
NC(=N)N4CCCC(CNC(=O)CC(NS(=O)(=O)c1ccc2ccccc2(c1))C(=O)N(CC(=O)O)C3CCCCC3)C4
Standard InChI
InChI=1S/C29H40N6O6S/c30-29(31)34-14-6-7-20(18-34)17-32-26(36)16-25(28(39)35(19-27(37)38)23-10-2-1-3-11-23)33-42(40,41)24-13-12-21-8-4-5-9-22(21)15-24/h4-5,8-9,12-13,15,20,23,25,33H,1-3,6-7,10-11,14,16-19H2,(H3,30,31)(H,32,36)(H,37,38)/t20-,25-/m0/s1
Stored Murcko scaffold
[N]([CH]C(NSc1ccc2ccccc2c1)C[CH]NCC3CNCCC3)C4CCCCC4

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
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
194.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
600.732 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.956
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 2717