Structure of molecule 18990

Molecule card · MolClass #18990

477

477: 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
18990
InChIKey
TZKFVMMBROSMHD-LJQANCHMSA-N
Canonical SMILES
CCN(C1CCCCC1)C(=O)C3=CCCC3(C(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI
InChI=1S/C23H32N4O2/c1-2-27(18-7-4-3-5-8-18)23(29)20-10-6-9-19(20)22(28)26-15-16-11-13-17(14-12-16)21(24)25/h10-14,18-19H,2-9,15H2,1H3,(H3,24,25)(H,26,28)/t19-/m1/s1
Stored Murcko scaffold
[N]([CH]C1=CCCC1[CH]NCc2ccccc2)C3CCCCC3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
99.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
396.527 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.18
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 · 477