Molecule card · MolClass #23730

ZINC31156552

ZINC31156552: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: ZINC31156552Metabolite Likeness · compound_name
MolClass ID: 23730
InChIKey: LURDYVWDDDIINW-BFTCRFJISA-N
Canonical SMILES: CC=CC=CC=CC(=O)N(C)C(C(C)C)C(=O)N(C)C(C)C(=O)N1CCCC1(C(N)=O)
Standard InChI: InChI=1S/C23H36N4O4/c1-7-8-9-10-11-14-19(28)26(6)20(16(2)3)23(31)25(5)17(4)22(30)27-15-12-13-18(27)21(24)29/h7-11,14,16-18,20H,12-13,15H2,1-6H3,(H2,24,29)/b8-7+,10-9+,14-11+/t17-,18+,20-/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
4452#22796
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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.557 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.654; 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.

Metabolite Likeness
Dataset #15 · ZINC31156552