Molecule card · MolClass #13820

1952544

1952544: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 13820
InChIKey: KUDUBOMUXHILCV-VUQZSPRISA-N
Canonical SMILES: N#CC7C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccccc4)C67(C(=O)Nc5ccccc56)
Standard InChI: InChI=1S/C33H25N3O3/c34-20-25-28-31(37)39-29(22-14-6-2-7-15-22)27(21-12-4-1-5-13-21)36(28)30(23-16-8-3-9-17-23)33(25)24-18-10-11-19-26(24)35-32(33)38/h1-19,25,27-30H,(H,35,38)/t25-,27+,28?,29-,30-,33+/m0/s1
Stored Murcko scaffold: O1[CH]C2N(C(c3ccccc3)C1c4ccccc4)C(c5ccccc5)C6([CH]Nc7ccccc76)C2

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.

2141689#12043
2141881#12045
2141925#12046
2141359#14247

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 511.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.06; 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 · 1952544