Molecule card · MolClass #967

LOPAC 01204

LOPAC 01204: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: Cortexolone maleateCompound induced Neuronal Stem Cell Differentiation · compound_name
Cortexolone maleateCompound accumulation in C. elegans · compound_name
11957682P.falciparum Sensitivity · compound_name
MolClass ID: 967
InChIKey: GZQHTWYWDSMEAW-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1N4CCN(CCCCNS(=O)(=O)c3cccc2c3(cccc2N(C)C))CC4
Standard InChI: InChI=1S/C27H36N4O3S/c1-29(2)24-13-8-11-23-22(24)10-9-15-27(23)35(32,33)28-16-6-7-17-30-18-20-31(21-19-30)25-12-4-5-14-26(25)34-3/h4-5,8-15,28H,6-7,16-21H2,1-3H3
Stored Murcko scaffold: S(NCCCCN1CCN(c2ccccc2)CC1)c3cccc4ccccc34

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.

COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(cccc32)N(C)C)CC1.OC(=O)C=CC(O)=O#154066

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.667 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.761; 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 · 1004
Compound accumulation in C. elegans
Dataset #4 · -9.69731101477092
P.falciparum Sensitivity
Dataset #8 · 11957682