Molecule card · MolClass #22796

4452

4452: 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: 22796
InChIKey: SJBZPPPMQQKTTO-PCKAHOCUSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1(C(=O)NC(C=O)CCCN=C(N)N)
Standard InChI: InChI=1S/C22H41N9O5/c1-22(2,3)36-21(35)30-15(8-5-11-28-20(25)26)18(34)31-12-6-9-16(31)17(33)29-14(13-32)7-4-10-27-19(23)24/h13-16H,4-12H2,1-3H3,(H,29,33)(H,30,35)(H4,23,24,27)(H4,25,26,28)/t14?,15-,16?/m0/s1
Stored Murcko scaffold: [N]1CCCC1

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.

LOPAC 00675#228
LOPAC 00579#256
LOPAC 01164#955
LOPAC 01218#1037
Captopril#1334
94740-40-6#3354
94740-40-6#7691
443600#9613
3214396#11704
1940#18220
295#18810
596#19106
1330#19819
2376#20824
ZINC31156552#23730
HMDB11173#24219
HMDB11174#24220
844194#29829
85200977#31396
22413207#32814

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 233.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 511.619 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.398; 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 · 4452