Molecule card · MolClass #19217

707

707: 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: 19217
InChIKey: VCWGHXLLKIVRCN-IAXKEJLGSA-N
Canonical SMILES: NC(=N)N1CCC(CC1)OCCC2CCCCN2C(=O)C(CC(=O)O)NC3CCCCCCC3
Standard InChI: InChI=1S/C25H45N5O4/c26-25(27)29-15-11-21(12-16-29)34-17-13-20-10-6-7-14-30(20)24(33)22(18-23(31)32)28-19-8-4-2-1-3-5-9-19/h19-22,28H,1-18H2,(H3,26,27)(H,31,32)/t20?,22-/m0/s1
Stored Murcko scaffold: O(CCC1N([CH]CNC2CCCCCCC2)CCCC1)C3CCNCC3

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.657 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.078; 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 · 707