Molecule card · MolClass #22704

4355

4355: 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: 22704
InChIKey: RQVVJGCQLROSFF-QEWQDDMJSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C4CCCN4(C(=O)C(O)C2c3ccccc3(c1ccccc12)))C(=O)c6nc5ccccc5s6
Standard InChI: InChI=1S/C33H34N6O4S/c34-33(35)36-17-7-14-24(28(40)31-38-23-13-5-6-16-26(23)44-31)37-30(42)25-15-8-18-39(25)32(43)29(41)27-21-11-3-1-9-19(21)20-10-2-4-12-22(20)27/h1-6,9-13,16,24-25,27,29,41H,7-8,14-15,17-18H2,(H,37,42)(H4,34,35,36)/t24?,25-,29?/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]C3N([CH]CC4c5ccccc5-c6ccccc64)CCC3

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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 610.728 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.304; 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 · 4355