Molecule card · MolClass #14124

2141178

2141178: 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: 14124
InChIKey: YCHOQACEUCMVIS-WLCXLKLGSA-N
Canonical SMILES: OCCC#Cc1ccc2NC(=O)C9(c2(c1))(C(C(=O)Nc4nc3ccccc3s4)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccc(cc8)OCCO))
Standard InChI: InChI=1S/C46H38N4O7S/c51-24-10-9-11-28-18-23-34-33(27-28)46(44(55)47-34)37(42(53)49-45-48-35-16-7-8-17-36(35)58-45)39-43(54)57-40(30-14-5-2-6-15-30)38(29-12-3-1-4-13-29)50(39)41(46)31-19-21-32(22-20-31)56-26-25-52/h1-8,12-23,27,37-41,51-52H,10,24-26H2,(H,47,55)(H,48,49,53)/t37-,38-,39-,40+,41+,46-/m1/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
2141189#14127
2141431#14147
2141519#14154

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 178.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 790.884 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.427; 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 · 2141178