Molecule card · MolClass #14637

3622947

3622947: 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: 14637
InChIKey: WIBGNIZQIHHGDX-VAVZHCRMSA-N
Canonical SMILES: ONC(=O)c1cccc(c1)C(=O)NN=Cc2cccc(c2)CN3CC(OC(=O)CCC=CCCC3(=O))c4ccccc4
Standard InChI: InChI=1S/C32H32N4O6/c37-29-16-6-1-2-7-17-30(38)42-28(25-12-4-3-5-13-25)22-36(29)21-24-11-8-10-23(18-24)20-33-34-31(39)26-14-9-15-27(19-26)32(40)35-41/h1-5,8-15,18-20,28,41H,6-7,16-17,21-22H2,(H,34,39)(H,35,40)/b2-1+,33-20-/t28-/m0/s1
Stored Murcko scaffold: N(=Cc1cccc(c1)CN2[CH]CCC=CCC[CH]OC(c3ccccc3)C2)N[CH]c4ccccc4

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.

3622502#12126
3622506#12128
3622524#12130
3622532#12131
3622864#12182
3622868#12183
3622942#12189
3622944#12190
3622957#12193
3622886#14634
3622949#14638
3622955#14641
3622963#14643

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 568.621 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.133; 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 · 3622947