Structure of molecule 6147

Molecule card · MolClass #6147

NOCAS_M102

NOCAS_M102: 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

MolClass ID
6147
InChIKey
LYAJZPCTCZPCPF-UHFFFAOYSA-N
Canonical SMILES
CC1COc2c(c(F)c(C(=O)O)c3C(=O)C=CN1c23)N4CCN(C)CC4
Standard InChI
InChI=1S/C18H20FN3O4/c1-10-9-26-17-15-12(11(23)3-4-22(10)15)13(18(24)25)14(19)16(17)21-7-5-20(2)6-8-21/h3-4,10H,5-9H2,1-2H3,(H,24,25)
Stored Murcko scaffold
O1c2c(ccc3[CH]C=CN(c32)CC1)N4CCNCC4

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
73.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
361.368 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.006
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.

  • Toxicity Benchmark

    Dataset #5 · NOCAS_M102

  • Ames Categorization

    Dataset #6 · 82419-36-1