Molecule card · MolClass #19087

577

577: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 19087
InChIKey: MENLBUIMKCRBIQ-UHFFFAOYSA-N
Canonical SMILES: CC(C)Oc2c(O)c(cc1cc3ccccc3(cc12))C(=O)Nc4ccc(nc4)N=C(N)N
Standard InChI: InChI=1S/C24H23N5O3/c1-13(2)32-22-18-10-15-6-4-3-5-14(15)9-16(18)11-19(21(22)30)23(31)28-17-7-8-20(27-12-17)29-24(25)26/h3-13,30H,1-2H3,(H,28,31)(H4,25,26,27,29)
Stored Murcko scaffold: n1cccc(c1)N[CH]c2ccc3cc4ccccc4cc3c2

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.

584#19094
586#19096
3833#22206
3967#22332

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.138; 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 · 577