Molecule card · MolClass #17354

1952382

1952382: 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: 17354
InChIKey: KFHUNUKZUQETFJ-QHCPKHFHSA-N
Canonical SMILES: CC(=O)NC(Cc1cc(C#CCCCC#N)c2oc(CCCC#N)cc2(c1))C(=O)NCCO
Standard InChI: InChI=1S/C25H28N4O4/c1-18(31)29-23(25(32)28-12-13-30)16-19-14-20(8-4-2-3-6-10-26)24-21(15-19)17-22(33-24)9-5-7-11-27/h14-15,17,23,30H,2-3,5-7,9,12-13,16H2,1H3,(H,28,32)(H,29,31)/t23-/m0/s1
Stored Murcko scaffold: o1ccc2ccccc12

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.

271-89-6#3944
NOCAS_M385#6775
109143-19-3#8143
109143-17-1#8555
109143-16-0#8636
109143-18-2#9072
109143-20-6#9073
1583840#10497
2891597#10509
1952270#11540
1918649#13224
1437437#13234
1985938#17260
2070280#17597
K786-0015#24997
7975647#29865
24795319#30540
14746248#32308
853015#33125
4258118#33592

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: 139.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.515 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.711; 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.

Auto-fluorescence Prediction
Dataset #13 · 1952382