Molecule card · MolClass #21024

2592

2592: 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: 21024
InChIKey: XYHOPCIUIJZGAQ-QHCPKHFHSA-N
Canonical SMILES: O=C2CN1C(=O)C(=NC=C1Cl)NC(CNCCCCNCc3ccccc3(CN2))Cc4ccccc4
Standard InChI: InChI=1S/C27H33ClN6O2/c28-24-18-32-26-27(36)34(24)19-25(35)31-16-22-11-5-4-10-21(22)15-29-12-6-7-13-30-17-23(33-26)14-20-8-2-1-3-9-20/h1-5,8-11,18,23,29-30H,6-7,12-17,19H2,(H,31,35)(H,32,33)/t23-/m0/s1
Stored Murcko scaffold: N=1C=CN2[CH]C1NC(CNCCCCNCc3ccccc3CN[CH]C2)Cc4ccccc4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 509.044 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.623; 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 · 2592