Molecule card · MolClass #19819

1330

1330: 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: 19819
InChIKey: ICMSWQUELAGTTR-FHWLQOOXSA-N
Canonical SMILES: CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1(C(=O)NC(C=O)CCCN=C(N)N)
Standard InChI: InChI=1S/C24H42N6O6/c1-4-8-16(9-5-2)21(33)29-18(14-20(32)36-3)23(35)30-13-7-11-19(30)22(34)28-17(15-31)10-6-12-27-24(25)26/h15-19H,4-14H2,1-3H3,(H,28,34)(H,29,33)(H4,25,26,27)/t17-,18-,19-/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
2376#20824
4452#22796
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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.628 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.152; 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 · 1330