Molecule card · MolClass #19600

1111

1111: 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: 19600
InChIKey: QBJMPGMQHSMMOI-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)C(=O)N(CC2CC2)Cc3cccnc3)OCCCON=C(N)N
Standard InChI: InChI=1S/C22H29N5O3/c1-16-10-19(12-20(11-16)29-8-3-9-30-26-22(23)24)21(28)27(14-17-5-6-17)15-18-4-2-7-25-13-18/h2,4,7,10-13,17H,3,5-6,8-9,14-15H2,1H3,(H4,23,24,26)
Stored Murcko scaffold: n1cccc(c1)CN([CH]c2ccccc2)CC3CC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.051; 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 · 1111