Molecule card · MolClass #12045

2141881

2141881: 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: 12045
InChIKey: CHLYAPCTDAMDNR-LRWJMQQGSA-N
Canonical SMILES: NC(=O)C7C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccccc4(OCCO))C67(C(=O)Nc5ccccc56)
Standard InChI: InChI=1S/C35H31N3O6/c36-32(40)27-29-33(41)44-30(22-13-5-2-6-14-22)28(21-11-3-1-4-12-21)38(29)31(23-15-7-10-18-26(23)43-20-19-39)35(27)24-16-8-9-17-25(24)37-34(35)42/h1-18,27-31,39H,19-20H2,(H2,36,40)(H,37,42)/t27-,28-,29-,30+,31+,35-/m1/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
2141925#12046
1952544#13820
2141359#14247

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 589.638 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.215; 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.

BetaCell Transdifferentiation
Dataset #11 · 2141881