Molecule card · MolClass #20175

1701

1701: 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: 20175
InChIKey: AAZRQCBNNOOVFU-ABLWVSNPSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C1CCCN1)C(=O)c3nc2ccccc2s3
Standard InChI: InChI=1S/C18H24N6O2S/c19-18(20)22-10-3-6-12(23-16(26)13-7-4-9-21-13)15(25)17-24-11-5-1-2-8-14(11)27-17/h1-2,5,8,12-13,21H,3-4,6-7,9-10H2,(H,23,26)(H4,19,20,22)/t12?,13-/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]C3NCCC3

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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.934; 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 · 1701