Structure of molecule 21377

Molecule card · MolClass #21377

2958

2958: 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
21377
InChIKey
MBYFRIIYXOHOAM-CGBRIMPHSA-N
Canonical SMILES
CNC(Cc1ccccc1)C(=O)N5CCCC5(C(=O)NC(CC2CCCN(C2)C(=N)N)C(=O)c4nc3ccccc3s4)
Standard InChI
InChI=1S/C31H39N7O3S/c1-34-24(17-20-9-3-2-4-10-20)30(41)38-16-8-13-25(38)28(40)35-23(18-21-11-7-15-37(19-21)31(32)33)27(39)29-36-22-12-5-6-14-26(22)42-29/h2-6,9-10,12,14,21,23-25,34H,7-8,11,13,15-19H2,1H3,(H3,32,33)(H,35,40)/t21-,23-,24+,25-/m0/s1
Stored Murcko scaffold
n1c(sc2ccccc12)[CH]C(N[CH]C3N([CH]CCc4ccccc4)CCC3)CC5CNCCC5

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
172.75 Ų
CDK 2.12 · 2026-08-19
Molecular weight
589.754 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.282
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 · 2958