Structure of molecule 14134

Molecule card · MolClass #14134

2141168

2141168: 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
14134
InChIKey
SHXVWLYRSQNAIB-PYKWJCDWSA-N
Canonical SMILES
NC(=O)NCC#Cc1ccc2NC(=O)C9(c2(c1))(C(C(=O)N3CCN(CC3)c4ncccn4)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccc(cc8)OCCO))
Standard InChI
InChI=1S/C47H44N8O7/c48-45(60)49-20-7-9-30-14-19-36-35(29-30)47(44(59)52-36)37(42(57)53-23-25-54(26-24-53)46-50-21-8-22-51-46)39-43(58)62-40(32-12-5-2-6-13-32)38(31-10-3-1-4-11-31)55(39)41(47)33-15-17-34(18-16-33)61-28-27-56/h1-6,8,10-19,21-22,29,37-41,56H,20,23-28H2,(H,52,59)(H3,48,49,60)/t37-,38-,39-,40+,41+,47-/m1/s1
Stored Murcko scaffold
n1cccnc1N2CCN([CH]C3C4[CH]OC(c5ccccc5)C(c6ccccc6)N4C(c7ccccc7)C83[CH]Nc9ccccc98)CC2

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
14
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
192.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
832.903 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.633
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 · 2141168