Molecule card · MolClass #19110

600

600: 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: 19110
InChIKey: SIMJUCJLVOWGSV-AABGKKOBSA-N
Canonical SMILES: CC(=O)N1CC(CC1(C(=O)NC(CCCN=C(N)N)C(=O)CCl))OCCCc2ccccc2
Standard InChI: InChI=1S/C23H34ClN5O4/c1-16(30)29-15-18(33-12-6-9-17-7-3-2-4-8-17)13-20(29)22(32)28-19(21(31)14-24)10-5-11-27-23(25)26/h2-4,7-8,18-20H,5-6,9-15H2,1H3,(H,28,32)(H4,25,26,27)/t18-,19+,20+/m1/s1
Stored Murcko scaffold: [N]1CCC(OCCCc2ccccc2)C1

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.001 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.997; 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 · 600