Structure of molecule 23000

Molecule card · MolClass #23000

4666

4666: 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
23000
InChIKey
SVBUAEXAYRUCTC-HFMPRLQTSA-N
Canonical SMILES
NC(=N)N1CCC(CC1)C(NC(=O)C3CCC2CN(CC(=O)N23)C(=O)CCc4ccccc4)C(=O)c5nccs5
Standard InChI
InChI=1S/C28H35N7O4S/c29-28(30)33-13-10-19(11-14-33)24(25(38)27-31-12-15-40-27)32-26(39)21-8-7-20-16-34(17-23(37)35(20)21)22(36)9-6-18-4-2-1-3-5-18/h1-5,12,15,19-21,24H,6-11,13-14,16-17H2,(H3,29,30)(H,32,39)/t20-,21-,24-/m0/s1
Stored Murcko scaffold
n1ccsc1[CH]C(N[CH]C2N3[CH]CN([CH]CCc4ccccc4)CC3CC2)C5CCNCC5

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
181.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
565.689 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.169
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 4666