Molecule card · MolClass #21009

2576

2576: 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: 21009
InChIKey: FJLQUAUIJFZSGX-IPDQZRAASA-N
Canonical SMILES: NC1CCC(CC1)C(NC(=O)C3CCC2CN(CC(=O)N23)C(=O)CCc4ccccc4)C(=O)c5nccs5
Standard InChI: InChI=1S/C28H35N5O4S/c29-20-9-7-19(8-10-20)25(26(36)28-30-14-15-38-28)31-27(37)22-12-11-21-16-32(17-24(35)33(21)22)23(34)13-6-18-4-2-1-3-5-18/h1-5,14-15,19-22,25H,6-13,16-17,29H2,(H,31,37)/t19?,20?,21-,22-,25-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]C(N[CH]C2N3[CH]CN([CH]CCc4ccccc4)CC3CC2)C5CCCCC5

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 537.676 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.856; 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 · 2576