Molecule card · MolClass #11704

3214396

3214396: 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: 11704
InChIKey: LXMPTHQLPINSAP-HTMJNSLASA-N
Canonical SMILES: CC(C)(C)OC(=O)N1CCCC1(C=NNC(=O)CCCCCC(=O)NO)
Standard InChI: InChI=1S/C17H30N4O5/c1-17(2,3)26-16(24)21-11-7-8-13(21)12-18-19-14(22)9-5-4-6-10-15(23)20-25/h12-13,25H,4-11H2,1-3H3,(H,19,22)(H,20,23)/b18-12+/t13-/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
1940#18220
295#18810
596#19106
1330#19819
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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.294; 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.

BetaCell Transdifferentiation
Dataset #11 · 3214396