Molecule card · MolClass #11760

3214378

3214378: 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: 11760
InChIKey: XISDWOTVVVXSSV-RCCKNPSSSA-N
Canonical SMILES: ONC(=O)CCCCCC(=O)NN=Cc1cccc(c1)Oc2ccccc2
Standard InChI: InChI=1S/C20H23N3O4/c24-19(12-5-2-6-13-20(25)23-26)22-21-15-16-8-7-11-18(14-16)27-17-9-3-1-4-10-17/h1,3-4,7-11,14-15,26H,2,5-6,12-13H2,(H,22,24)(H,23,25)/b21-15+
Stored Murcko scaffold: O(c1ccccc1)c2ccccc2

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 00716#121
LOPAC 00720#161
LOPAC 01079#783
Liothyronine#1360
Fenoprofen calcium salt dihydrate#1421
Tiratricol, 3,3',5-triiodothyroacetic acid#1511
Thyroxine (L)#1565
FENOPROFEN#2248
71708-92-4#2464
135673-14-2#2823
98911-08-1#3362
6312-87-4#3504
172374-60-6#3506
172374-59-3#3753
39501-62-7#3887
98911-07-0#4021
28434-86-8#4093
6264-66-0#4194
101-84-8#4384
105801-28-3#4715

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.415 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.629; 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 · 3214378