Molecule card · MolClass #647

LOPAC 00988

LOPAC 00988: 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

Imported compound names: CR 2945Compound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 647
InChIKey: MFOOVZCXWVAWOV-UHFFFAOYSA-M
Canonical SMILES: Cc3cc(C)c(NC(=O)CC(CC(=O)[O-])c2cccc1ccccc12)c(c3)C(=O)N5CCC4(CCCC4)CC5
Standard InChI: InChI=1S/C33H38N2O4/c1-22-18-23(2)31(28(19-22)32(39)35-16-14-33(15-17-35)12-5-6-13-33)34-29(36)20-25(21-30(37)38)27-11-7-9-24-8-3-4-10-26(24)27/h3-4,7-11,18-19,25H,5-6,12-17,20-21H2,1-2H3,(H,34,36)(H,37,38)/p-1
Stored Murcko scaffold: c1ccc(N[CH]CCc2cccc3ccccc32)c(c1)[CH]N4CCC5(CC4)CCCC5

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 525.659 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.584; 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.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 674