Molecule card · MolClass #20092

1618

1618: 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: 20092
InChIKey: BRTLMFVNTQBWQD-LBJCZVLZSA-N
Canonical SMILES: CC24(CCC(Cc1ccccc1)C(=O)N4(C(CS2)C(=O)NC(CCCN=C(N)N)C(=O)c3nccs3))
Standard InChI: InChI=1S/C25H32N6O3S2/c1-25-10-9-17(14-16-6-3-2-4-7-16)23(34)31(25)19(15-36-25)21(33)30-18(8-5-11-29-24(26)27)20(32)22-28-12-13-35-22/h2-4,6-7,12-13,17-19H,5,8-11,14-15H2,1H3,(H,30,33)(H4,26,27,29)/t17-,18?,19-,25-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N3[CH]C(Cc4ccccc4)CCC3SC2

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 197.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 528.693 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.389; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1618