Molecule card · MolClass #21150

2722

2722: 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: 21150
InChIKey: VFCIBZCPWGCMAC-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CN4C(=O)C(NCCCCc2ccccc2)=NC(=C4(c3ccccc3))Cl
Standard InChI: InChI=1S/C30H31ClN6O2/c31-27-26(23-12-5-2-6-13-23)37(20-25(38)35-19-22-14-16-24(17-15-22)28(32)33)30(39)29(36-27)34-18-8-7-11-21-9-3-1-4-10-21/h1-6,9-10,12-17H,7-8,11,18-20H2,(H3,32,33)(H,34,36)(H,35,38)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NCCCCc3ccccc3)C[CH]NCc4ccccc4

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 543.06 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.758; 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 · 2722