Molecule card · MolClass #14154

2141519

2141519: 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: 14154
InChIKey: KPOYZYGZZDGGAE-YPLGXPHSSA-N
Canonical SMILES: NC(=O)NCC#Cc1ccc2NC(=O)C9(c2(c1))(C(C(=O)Nc4nc3ccccc3s4)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccc(cc8)OCCO))
Standard InChI: InChI=1S/C46H38N6O7S/c47-44(57)48-23-9-10-27-17-22-33-32(26-27)46(43(56)49-33)36(41(54)51-45-50-34-15-7-8-16-35(34)60-45)38-42(55)59-39(29-13-5-2-6-14-29)37(28-11-3-1-4-12-28)52(38)40(46)30-18-20-31(21-19-30)58-25-24-53/h1-8,11-22,26,36-40,53H,23-25H2,(H,49,56)(H3,47,48,57)(H,50,51,54)/t36-,37-,38-,39+,40+,46-/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)N[CH]C3C4[CH]OC(c5ccccc5)C(c6ccccc6)N4C(c7ccccc7)C83[CH]Nc9ccccc98

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.

2141167#14122
2141178#14124
2141189#14127
2141431#14147

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 213.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 818.898 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.6; 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.

Auto-fluorescence Prediction
Dataset #13 · 2141519