Molecule card · MolClass #22284

3917

3917: 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: 22284
InChIKey: SJBXZIMBOVUXRR-VJBWXMMDSA-N
Canonical SMILES: CNC(Cc1ccccc1)C(=O)N4CCCC4(C(=O)N(C)C(CCCN=C(N)N)C(=O)c3nc2ccccc2s3)
Standard InChI: InChI=1S/C29H37N7O3S/c1-32-21(18-19-10-4-3-5-11-19)27(38)36-17-9-14-23(36)28(39)35(2)22(13-8-16-33-29(30)31)25(37)26-34-20-12-6-7-15-24(20)40-26/h3-7,10-12,15,21-23,32H,8-9,13-14,16-18H2,1-2H3,(H4,30,31,33)/t21-,22+,23+/m1/s1
Stored Murcko scaffold: [N]([CH]C1N([CH]CCc2ccccc2)CCC1)C[CH]c3nc4ccccc4s3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 175.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 563.716 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.7; 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 · 3917