Molecule card · MolClass #19690

1201

1201: 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: 19690
InChIKey: BRWFSWSBQBVMOE-UHFFFAOYSA-N
Canonical SMILES: CC4CCCC(C)N4(CCCCN2C(=O)C(Oc1ccccc12)c3cccc(c3)C(=N)N)
Standard InChI: InChI=1S/C26H34N4O2/c1-18-9-7-10-19(2)29(18)15-5-6-16-30-22-13-3-4-14-23(22)32-24(26(30)31)20-11-8-12-21(17-20)25(27)28/h3-4,8,11-14,17-19,24H,5-7,9-10,15-16H2,1-2H3,(H3,27,28)
Stored Murcko scaffold: O1c2ccccc2N([CH]C1c3ccccc3)CCCCN4CCCCC4

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.575 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.333; 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 · 1201