Molecule card · MolClass #20561

2093

2093: 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: 20561
InChIKey: GZLSRIOJUOYOBV-UHFFFAOYSA-N
Canonical SMILES: CC3=CC=1CCC(=O)NC=1C(=O)N3(CC(=O)NCc2ccc(N)nc2(C))
Standard InChI: InChI=1S/C18H21N5O3/c1-10-7-12-4-6-15(24)22-17(12)18(26)23(10)9-16(25)20-8-13-3-5-14(19)21-11(13)2/h3,5,7H,4,6,8-9H2,1-2H3,(H2,19,21)(H,20,25)(H,22,24)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2C=CC3=C([CH]2)N[CH]CC3

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.

48#18578
47#18601
2121#20588
2135#20601

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.392 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.24; 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 · 2093