Structure of molecule 19812

Molecule card · MolClass #19812

1323

1323: 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
19812
InChIKey
JQIGGADUNOGQQW-FMPXUHTOSA-N
Canonical SMILES
CC(C)(C)OC(=O)NC2CCCN(CC(=O)NC1CCCC(C(=N)N)C1(O))C2(=O)
Standard InChI
InChI=1S/C19H33N5O5/c1-19(2,3)29-18(28)23-13-8-5-9-24(17(13)27)10-14(25)22-12-7-4-6-11(15(12)26)16(20)21/h11-13,15,26H,4-10H2,1-3H3,(H3,20,21)(H,22,25)(H,23,28)/t11?,12-,13-,15?/m0/s1
Stored Murcko scaffold
[CH](NC1CCCCC1)CN2[CH]CCCC2

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
5
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
157.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
411.497 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.197
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 · 1323