Molecule card · MolClass #1131

LOPAC 01282

LOPAC 01282: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: U-74389G maleateCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 1131
InChIKey: LBGLGTAQLROFTM-UHFFFAOYSA-N
Canonical SMILES: [H]C28(CCC1=CC(=O)C=CC1(C)C8(=CCC3(C)(C(CCC23([H]))C(=O)CN4CCN(CC4)c5cc(nc(n5)N6CCCC6)N7CCCC7)))
Standard InChI: InChI=1S/C37H50N6O2/c1-36-13-11-27(44)23-26(36)7-8-28-29-9-10-31(37(29,2)14-12-30(28)36)32(45)25-40-19-21-42(22-20-40)34-24-33(41-15-3-4-16-41)38-35(39-34)43-17-5-6-18-43/h11-13,23-24,28-29,31H,3-10,14-22,25H2,1-2H3
Stored Murcko scaffold: n1c(nc(cc1N2CCN(C[CH]C3CCC4C5C(=CCC34)C6C=C[CH]C=C6CC5)CC2)N7CCCC7)N8CCCC8

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.

24867538#9436
46500423#29799
CC12CC=C3C(CCC4=CC(=O)C=CC43C)C1CCC2C(=O)CN1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1.OC(=O)C=CC(O)=O#152017

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 610.833 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.606; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1173
Auto-fluorescence Prediction
Dataset #13 · 3419385